Klaus Schulten - Publications

Affiliations: 
University of Illinois, Urbana-Champaign, Urbana-Champaign, IL 
Area:
theoretical biophysics
Website:
http://www.chemistry.illinois.edu/faculty/Klaus_Schulten.html

478 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 Barragan AM, Soudackov AV, Luthey-Schulten Z, Hammes-Schiffer S, Schulten K, Solov'yov IA. Theoretical Description of the Primary Proton-Coupled Electron Transfer Reaction in the Cytochrome Complex. Journal of the American Chemical Society. PMID 33397104 DOI: 10.1021/jacs.0c07799  0.549
2020 Phillips JC, Hardy DJ, Maia JDC, Stone JE, Ribeiro JV, Bernardi RC, Buch R, Fiorin G, Hénin J, Jiang W, McGreevy R, Melo MCR, Radak BK, Skeel RD, Singharoy A, ... ... Schulten K, et al. Scalable molecular dynamics on CPU and GPU architectures with NAMD. The Journal of Chemical Physics. 153: 044130. PMID 32752662 DOI: 10.1063/5.0014475  0.739
2019 Singharoy A, Maffeo C, Delgado-Magnero KH, Swainsbury DJK, Sener M, Kleinekathöfer U, Vant JW, Nguyen J, Hitchcock A, Isralewitz B, Teo I, Chandler DE, Stone JE, Phillips JC, Pogorelov TV, ... ... Schulten K, et al. Atoms to Phenotypes: Molecular Design Principles of Cellular Energy Metabolism. Cell. 179: 1098-1111.e23. PMID 31730852 DOI: 10.1016/J.Cell.2019.10.021  0.807
2019 Yang W, Cassidy CK, Ames P, Diebolder CA, Schulten K, Luthey-Schulten Z, Parkinson JS, Briegel A. Conformational Changes of the Escherichia coli Serine Chemoreceptor in Different Signaling States. Mbio. 10. PMID 31266867 DOI: 10.1128/Mbio.00973-19  0.599
2019 Misra SK, Wu Z, Ostadhossein F, Ye M, Boateng K, Schulten K, Tajkhorshid E, Pan D. Pro-nifuroxazide Self-Assembly Leads to Triggerable Nanomedicine for Anti-Cancer Therapy. Acs Applied Materials & Interfaces. PMID 31013055 DOI: 10.1021/Acsami.9B01343  0.464
2019 Prigozhin MB, Zhang Y, Schulten K, Gruebele M, Pogorelov TV. Fast pressure-jump all-atom simulations and experiments reveal site-specific protein dehydration-folding dynamics. Proceedings of the National Academy of Sciences of the United States of America. PMID 30837309 DOI: 10.1073/Pnas.1814927116  0.775
2019 Prigozhin MB, Zhang Y, Schulten KJ, Gruebele M, Pogorelov TV. Fast Pressure Jump Reveals Site-Specific Protein Dehydration-Folding Dynamics Biophysical Journal. 116: 38a. DOI: 10.1016/J.Bpj.2018.11.248  0.732
2019 Barragan AM, Soudackov AV, Luthey-Schulten Z, Schulten K, Hammes-Schiffer S, Solov'yov I. Unveiling the Rate-Limiting Step of the Bc1 Complex Reaction Mechanism Biophysical Journal. 116: 419a. DOI: 10.1016/J.Bpj.2018.11.2257  0.537
2018 Radak BK, Chipot C, Suh D, Jo S, Jiang W, Phillips JC, Schulten K, Roux B. Correction to Constant-pH Molecular Dynamics Simulations for Large Biomolecular Systems. Journal of Chemical Theory and Computation. PMID 30480445 DOI: 10.1021/Acs.Jctc.8B01075  0.499
2018 Hadden JA, Perilla JR, Schlicksup CJ, Venkatakrishnan B, Zlotnick A, Schulten K. All-atom molecular dynamics of the HBV capsid reveals insights into biological function and cryo-EM resolution limits. Elife. 7. PMID 29708495 DOI: 10.7554/Elife.32478  0.814
2018 Ma W, Whitley KD, Chemla YR, Luthey-Schulten Z, Schulten K. Free energy simulations reveal molecular mechanism for functional switch of a DNA helicase. Elife. 7. PMID 29664402 DOI: 10.7554/Elife.34186  0.626
2018 Milles LF, Schulten K, Gaub HE, Bernardi RC. Molecular mechanism of extreme mechanostability in a pathogen adhesin. Science (New York, N.Y.). 359: 1527-1533. PMID 29599244 DOI: 10.1126/Science.Aar2094  0.318
2018 Melo MCR, Bernardi RC, Rudack T, Scheurer M, Riplinger C, Phillips JC, Maia JDC, Rocha GB, Ribeiro JV, Stone JE, Neese F, Schulten K, Luthey-Schulten Z. NAMD goes quantum: an integrative suite for hybrid simulations. Nature Methods. PMID 29578535 DOI: 10.1038/Nmeth.4638  0.585
2018 Scheurer M, Rodenkirch P, Siggel M, Bernardi RC, Schulten K, Tajkhorshid E, Rudack T. PyContact: Rapid, Customizable, and Visual Analysis of Noncovalent Interactions in MD Simulations. Biophysical Journal. 114: 577-583. PMID 29414703 DOI: 10.1016/J.Bpj.2017.12.003  0.55
2018 Ma W, Whitley KD, Chemla YR, Luthey-Schulten Z, Schulten K. Author response: Free-energy simulations reveal molecular mechanism for functional switch of a DNA helicase Elife. DOI: 10.7554/Elife.34186.031  0.591
2018 Hadden JA, Perilla JR, Schlicksup CJ, Venkatakrishnan B, Zlotnick A, Schulten K. Author response: All-atom molecular dynamics of the HBV capsid reveals insights into biological function and cryo-EM resolution limits Elife. DOI: 10.7554/Elife.32478.028  0.797
2018 Melo MC, Bernardi RC, Schulten K, Luthey-Schulten Z. New QMMM Interface to NAMD Probes tRNA Charging Mechanism Biophysical Journal. 114: 674a-675a. DOI: 10.1016/J.Bpj.2017.11.3637  0.54
2018 Ribeiro JV, Bernardi RC, Rudack T, Schulten K, Tajkhorshid E. QwikMD - Gateway for Easy Simulation with VMD and NAMD Biophysical Journal. 114: 673a-674a. DOI: 10.1016/J.Bpj.2017.11.3632  0.506
2017 Wang M, Quinn CM, Perilla JR, Zhang H, Shirra R, Hou G, Byeon IJ, Suiter CL, Ablan S, Urano E, Nitz TJ, Aiken C, Freed EO, Zhang P, Schulten K, et al. Quenching protein dynamics interferes with HIV capsid maturation. Nature Communications. 8: 1779. PMID 29176596 DOI: 10.1038/S41467-017-01856-Y  0.647
2017 Radak BK, Chipot C, Suh D, Jo S, Jiang W, Phillips JC, Schulten K, Roux B. Constant-pH Molecular Dynamics Simulations for Large Biomolecular Systems. Journal of Chemical Theory and Computation. PMID 29111720 DOI: 10.1021/Acs.Jctc.7B00875  0.506
2017 Alvarez FJD, He S, Perilla JR, Jang S, Schulten K, Engelman AN, Scheres SHW, Zhang P. CryoEM structure of MxB reveals a novel oligomerization interface critical for HIV restriction. Science Advances. 3: e1701264. PMID 28929138 DOI: 10.1126/Sciadv.1701264  0.657
2017 Perilla JR, Schulten K. Physical properties of the HIV-1 capsid from all-atom molecular dynamics simulations. Nature Communications. 8: 15959. PMID 28722007 DOI: 10.1038/Ncomms15959  0.665
2017 Seppälä J, Bernardi RC, Haataja TJK, Hellman M, Pentikäinen OT, Schulten K, Permi P, Ylänne J, Pentikäinen U. Skeletal Dysplasia Mutations Effect on Human Filamins' Structure and Mechanosensing. Scientific Reports. 7: 4218. PMID 28652603 DOI: 10.1038/S41598-017-04441-X  0.325
2017 Lippert LG, Dadosh T, Hadden JA, Karnawat V, Diroll BT, Murray CB, Holzbaur ELF, Schulten K, Reck-Peterson SL, Goldman YE. Angular measurements of the dynein ring reveal a stepping mechanism dependent on a flexible stalk. Proceedings of the National Academy of Sciences of the United States of America. PMID 28533393 DOI: 10.1073/Pnas.1620149114  0.779
2017 Comer J, Schulten KJ, Chipot C. Permeability of a fluid lipid bilayer to short-chain alcohols from first principles. Journal of Chemical Theory and Computation. PMID 28475319 DOI: 10.1021/Acs.Jctc.7B00264  0.31
2017 MacGregor-Chatwin C, Sener M, Barnett SF, Hitchcock A, Barnhart-Dailey MC, Maghlaoui K, Barber J, Timlin JA, Schulten K, Hunter CN. Lateral segregation of photosystem I in cyanobacterial thylakoids. The Plant Cell. PMID 28364021 DOI: 10.1105/Tpc.17.00071  0.348
2017 Maji S, Shahoei R, Schulten K, Frank J. Quantitative Characterization of Domain Motions in Molecular Machines. The Journal of Physical Chemistry. B. PMID 28199113 DOI: 10.1021/Acs.Jpcb.6B10732  0.488
2017 Wehmer M, Rudack T, Beck F, Aufderheide A, Pfeifer G, Plitzko JM, Förster F, Schulten K, Baumeister W, Sakata E. Structural insights into the functional cycle of the ATPase module of the 26S proteasome. Proceedings of the National Academy of Sciences of the United States of America. PMID 28115689 DOI: 10.1073/Pnas.1621129114  0.509
2017 Singharoy A, Schulten K. Atom-Resolved View of a Cell Organelle on a Computational Microscope Biophysical Journal. 112: 176a. DOI: 10.1016/J.Bpj.2016.11.973  0.362
2017 Ribeiro JV, Bernardi RC, Rudack T, Schulten K. Making Classical and Hybrid (QM/MM) Molecular Dynamics Easy and Fast with QwikMD Biophysical Journal. 112: 448a. DOI: 10.1016/J.Bpj.2016.11.2401  0.402
2017 Alvarez FJD, He S, Perilla JR, Jang S, Prevelige PE, Engelman A, Schulten K, Scheres S, Zhang P. Cryoem Structure of the Full Length Dynamin-Like MxB at 4.6 Å Resolution Biophysical Journal. 112: 334a. DOI: 10.1016/J.Bpj.2016.11.1808  0.636
2016 Qi Y, Lee J, Singharoy A, Mcgreevy R, Schulten K, Im W. CHRAMM-GUI MDFF/xMDFF Utilizer for Molecular Dynamics Flexible Fitting Simulations in Various Environments. The Journal of Physical Chemistry. B. PMID 27936734 DOI: 10.1021/Acs.Jpcb.6B10568  0.407
2016 Singharoy A, Chipot C, Moradi M, Schulten K. Chemomechanical coupling in hexameric protein-protein interfaces harness energy within V-type ATPases. Journal of the American Chemical Society. PMID 27936329 DOI: 10.1021/Jacs.6B10744  0.354
2016 Botte M, Zaccai NR, Nijeholt JL, Martin R, Knoops K, Papai G, Zou J, Deniaud A, Karuppasamy M, Jiang Q, Roy AS, Schulten K, Schultz P, Rappsilber J, Zaccai G, et al. A central cavity within the holo-translocon suggests a mechanism for membrane protein insertion. Scientific Reports. 6: 38399. PMID 27924919 DOI: 10.1038/Srep38399  0.368
2016 Bozzi AT, Bane LB, Weihofen WA, Singharoy A, Guillen ER, Ploegh HL, Schulten K, Gaudet R. Crystal Structure and Conformational Change Mechanism of a Bacterial Nramp-Family Divalent Metal Transporter. Structure (London, England : 1993). PMID 27839948 DOI: 10.1016/J.Str.2016.09.017  0.571
2016 Zhang H, Hou G, Lu M, Ahn J, Byeon IL, Langmead CJ, Perilla JR, Hung I, Gor'kov PL, Gan Z, Brey WW, Case DA, Schulten K, Gronenborn AM, Polenova T. HIV-1 Capsid Function is Regulated by Dynamics: Quantitative Atomic-Resolution Insights by Integrating Magic-Angle-Spinning NMR, QM/MM, and MD. Journal of the American Chemical Society. PMID 27701859 DOI: 10.1021/Jacs.6B08744  0.668
2016 Barragan AM, Schulten K, Solov'yov IA. Mechanism of the Primary Charge Transfer Reaction in the Cytochrome bc1 Complex. The Journal of Physical Chemistry. B. PMID 27661199 DOI: 10.1021/Acs.Jpcb.6B07394  0.319
2016 Bozzi AT, Bane LB, Weihofen WA, McCabe AL, Singharoy A, Chipot CJ, Schulten K, Gaudet R. Conserved methionine dictates substrate preference in Nramp-family divalent metal transporters. Proceedings of the National Academy of Sciences of the United States of America. PMID 27573840 DOI: 10.1073/Pnas.1607734113  0.548
2016 Stone JE, Hallock MJ, Phillips JC, Peterson JR, Luthey-Schulten Z, Schulten K. Evaluation of Emerging Energy-Efficient Heterogeneous Computing Platforms for Biomolecular and Cellular Simulation Workloads. Ieee International Symposium On Parallel & Distributed Processing, Workshops and Phd Forum : [Proceedings]. Ieee International Symposium On Parallel & Distributed Processing, Workshops and Phd Forum. 2016: 89-100. PMID 27516922 DOI: 10.1109/IPDPSW.2016.130  0.532
2016 Thieker DF, Hadden JA, Schulten K, Woods RJ. 3D Implementation of the Symbol Nomenclature for Graphical Representation of Glycans. Glycobiology. PMID 27514939 DOI: 10.1093/Glycob/Cww076  0.753
2016 Singharoy A, Barragan AM, Thangapandian S, Tajkhorshid E, Schulten K. Binding Site Recognition and Docking Dynamics of a Single Electron Transport Protein: Cytochrome c2. Journal of the American Chemical Society. PMID 27508459 DOI: 10.1021/Jacs.6B01193  0.564
2016 Tong J, Wu Z, Briggs MM, Schulten K, McIntosh TJ. The Water Permeability and Pore Entrance Structure of Aquaporin-4 Depend on Lipid Bilayer Thickness. Biophysical Journal. 111: 90-99. PMID 27410737 DOI: 10.1016/J.Bpj.2016.05.039  0.301
2016 Singharoy A, Teo I, McGreevy R, Stone JE, Zhao J, Schulten K. Molecular dynamics-based renement and validation with Resolution Exchange MDFF for sub-5 Å cryo-electron microscopy maps. Elife. 5. PMID 27383269 DOI: 10.7554/Elife.16105  0.342
2016 Schweitzer A, Aufderheide A, Rudack T, Beck F, Pfeifer G, Plitzko JM, Sakata E, Schulten K, Förster F, Baumeister W. Structure of the human 26S proteasome at a resolution of 3.9 Å. Proceedings of the National Academy of Sciences of the United States of America. PMID 27342858 DOI: 10.1073/Pnas.1608050113  0.494
2016 Goh BC, Wu H, Rynkiewicz MJ, Schulten K, Seaton BA, McCormack FX. Elucidation of Lipid Binding Sites on Lung Surfactant Protein A Using X-ray Crystallography, Mutagenesis, and Molecular Dynamics Simulations. Biochemistry. PMID 27324153 DOI: 10.1021/Acs.Biochem.6B00048  0.343
2016 Deeng J, Chan KY, van der Sluis EO, Berninghausen O, Han W, Gumbart J, Schulten K, Beatrix B, Beckmann R. Dynamic behavior of trigger factor on the ribosome. Journal of Molecular Biology. PMID 27320387 DOI: 10.1016/J.Jmb.2016.06.007  0.618
2016 Stone JE, Sener M, Vandivort KL, Barragan A, Singharoy A, Teo I, Ribeiro JV, Isralewitz B, Liu B, Goh BC, Phillips JC, MacGregor-Chatwin C, Johnson MP, Kourkoutis LF, Hunter CN, ... Schulten K, et al. Atomic Detail Visualization of Photosynthetic Membranes with GPU-Accelerated Ray Tracing. Parallel Computing. 55: 17-27. PMID 27274603 DOI: 10.1016/j.parco.2015.10.015  0.776
2016 Ribeiro JV, Bernardi RC, Rudack T, Stone JE, Phillips JC, Freddolino PL, Schulten K. QwikMD - Integrative Molecular Dynamics Toolkit for Novices and Experts. Scientific Reports. 6: 26536. PMID 27216779 DOI: 10.1038/Srep26536  0.646
2016 Poudel KR, Dong Y, Yu H, Su A, Ho T, Liu Y, Schulten K, Bai J. A time-course of orchestrated endophilin action in sensing, bending, and stabilizing curved membranes. Molecular Biology of the Cell. PMID 27170174 DOI: 10.1091/Mbc.E16-04-0264  0.434
2016 Teo I, Mayne CG, Schulten K, Lelièvre T. Adaptive multilevel splitting method for molecular dynamics calculation of benzamidine-trypsin dissociation time. Journal of Chemical Theory and Computation. PMID 27159059 DOI: 10.1021/Acs.Jctc.6B00277  0.367
2016 Goh BC, Hadden JA, Bernardi RC, Singharoy A, McGreevy R, Rudack T, Cassidy CK, Schulten K. Computational Methodologies for Real-Space Structural Refinement of Large Macromolecular Complexes. Annual Review of Biophysics. PMID 27145875 DOI: 10.1146/Annurev-Biophys-062215-011113  0.767
2016 Perilla JR, Hadden JA, Goh BC, Mayne CG, Schulten K. All-Atom Molecular Dynamics of Virus Capsids as Drug Targets. The Journal of Physical Chemistry Letters. PMID 27128262 DOI: 10.1021/Acs.Jpclett.6B00517  0.795
2016 Zhang Y, Schulten K, Gruebele M, Bansal PS, Wilson D, Daly NL. Disulfide Bridges: Bringing Together Frustrated Structure in a Bioactive Peptide. Biophysical Journal. 110: 1744-1752. PMID 27119635 DOI: 10.1016/J.Bpj.2016.03.027  0.567
2016 Heyrana KJ, Goh BC, Perilla JR, Nguyen TN, England MR, Bewley MC, Schulten K, Craven RC. Contributions of charged residues in structurally dynamic capsid surface loops to Rous sarcoma virus assembly. Journal of Virology. PMID 27053549 DOI: 10.1128/Jvi.00378-16  0.645
2016 Liu Y, Singharoy A, Mayne CG, Sengupta A, Raghavachari K, Schulten K, Flood AH. Flexibility Coexists with Shape-persistence in Cyanostar Macrocycles. Journal of the American Chemical Society. PMID 27014837 DOI: 10.1021/Jacs.6B00712  0.529
2016 Hardy DJ, Wolff MA, Xia J, Schulten K, Skeel RD. Multilevel summation with B-spline interpolation for pairwise interactions in molecular dynamics simulations. The Journal of Chemical Physics. 144: 114112. PMID 27004867 DOI: 10.1063/1.4943868  0.372
2016 Liu C, Perilla JR, Ning J, Lu M, Hou G, Ramalho R, Himes BA, Zhao G, Bedwell GJ, Byeon IJ, Ahn J, Gronenborn AM, Prevelige PE, Rousso I, Aiken C, ... ... Schulten K, et al. Cyclophilin A stabilizes the HIV-1 capsid through a novel non-canonical binding site. Nature Communications. 7: 10714. PMID 26940118 DOI: 10.1038/Ncomms10714  0.639
2016 Lam K, Wu Z, Schulten K. Computational Modeling of Sodium Channel Inactivation Biophysical Journal. 110: 108a. DOI: 10.1016/J.Bpj.2015.11.639  0.346
2016 Radak BK, Singharoy A, Schulten K, Roux B. Inclusion of ph Effects in Molecular Dynamics Simulations of Membranes and Membrane Proteins Biophysical Journal. 110: 646a. DOI: 10.1016/J.Bpj.2015.11.3456  0.535
2016 Islam SM, Florin G, Qi Y, Shen R, Han W, Stein RA, Schulten K, Mchaourab HS, Im W, Roux B. Structural-Function Study of Membrane Proteins with Restrained-Ensemble and Dummy Spin-Label Molecular Dynamics Simulations Biophysical Journal. 110: 644a. DOI: 10.1016/J.Bpj.2015.11.3446  0.524
2016 Ribeiro JV, Bernardi RC, Rudack T, Schulten K. Easy and Fast Setup of Molecular Dynamics Simulations: Combining VMD and NAMD for Experimentalists Biophysical Journal. 110: 641a. DOI: 10.1016/J.Bpj.2015.11.3432  0.411
2016 Goh BC, Perilla JR, Heyrana KJ, England MR, Craven RC, Schulten K. Elucidating the Structure, Dynamics and Functions of an Immature Retrovirus in Atomistic Detail Biophysical Journal. 110: 383a. DOI: 10.1016/J.Bpj.2015.11.2071  0.675
2016 Wang Y, Singharoy A, Schulten K, Tajkhorshid E. Allosteric Regulation Mechanism of Trimeric Membrane Biophysical Journal. 110: 383a. DOI: 10.1016/J.Bpj.2015.11.2069  0.54
2016 Rudack T, McGreevy R, Siggel M, Schulten K. A Tool to Integrate User Expertise into Building Atomic Level Models for Large Biomolecular Systems Biophysical Journal. 110: 346a. DOI: 10.1016/J.Bpj.2015.11.1861  0.354
2016 Wu Z, Schulten K. Dynamics and Energetics of SNARE Zippering in Membrane Fusion Biophysical Journal. 110: 249a. DOI: 10.1016/J.Bpj.2015.11.1371  0.343
2016 Shahoei R, Trebesch N, Singharoy A, Schulten K. Structure and Function of YidC, an Insertase that Channels Newly Synthesized Proteins into the Cell Membrane Biophysical Journal. 110: 234a. DOI: 10.1016/J.Bpj.2015.11.1289  0.436
2015 Cassidy CK, Himes BA, Alvarez FJ, Ma J, Zhao G, Perilla JR, Schulten K, Zhang P. CryoEM and computer simulations reveal a novel kinase conformational switch in bacterial chemotaxis signaling. Elife. 4. PMID 26583751 DOI: 10.7554/eLife.08419  0.662
2015 Lu M, Hou G, Zhang H, Suiter CL, Ahn J, Byeon IL, Perilla JR, Langmead CJ, Hung I, Gor'kov PL, Gan Z, Brey W, Aiken C, Zhang P, Schulten K, et al. Dynamic allostery governs cyclophilin A-HIV capsid interplay. Proceedings of the National Academy of Sciences of the United States of America. PMID 26553990 DOI: 10.1073/Pnas.1516920112  0.643
2015 Shen R, Han W, Fiorin G, Islam SM, Schulten K, Roux B. Structural Refinement of Proteins by Restrained Molecular Dynamics Simulations with Non-interacting Molecular Fragments. Plos Computational Biology. 11: e1004368. PMID 26505197 DOI: 10.1371/Journal.Pcbi.1004368  0.557
2015 Schoeler C, Bernardi RC, Malinowska KH, Durner E, Ott W, Bayer EA, Schulten K, Nash MA, Gaub HE. Mapping Mechanical Force Propagation through Biomolecular Complexes. Nano Letters. 15: 7370-6. PMID 26259544 DOI: 10.1021/Acs.Nanolett.5B02727  0.337
2015 Wang X, Vukovic L, Koh HR, Schulten K, Myong S. Dynamic profiling of double-stranded RNA binding proteins. Nucleic Acids Research. 43: 7566-76. PMID 26184879 DOI: 10.1093/Nar/Gkv726  0.34
2015 Singharoy A, Venkatakrishnan B, Liu Y, Mayne CG, Lee S, Chen CH, Zlotnick A, Schulten K, Flood AH. Macromolecular Crystallography for Synthetic Abiological Molecules: Combining xMDFF and PHENIX for Structure Determination of Cyanostar Macrocycles. Journal of the American Chemical Society. 137: 8810-8. PMID 26121416 DOI: 10.1021/Jacs.5B04407  0.545
2015 Goh BC, Perilla JR, England MR, Heyrana KJ, Craven RC, Schulten K. Atomic Modeling of an Immature Retroviral Lattice Using Molecular Dynamics and Mutagenesis. Structure (London, England : 1993). PMID 26118533 DOI: 10.1016/J.Str.2015.05.017  0.702
2015 Wirth AJ, Liu Y, Prigozhin MB, Schulten K, Gruebele M. Comparing Fast Pressure Jump and Temperature Jump Protein Folding Experiments and Simulations. Journal of the American Chemical Society. 137: 7152-9. PMID 25988868 DOI: 10.1021/Jacs.5B02474  0.659
2015 Perilla JR, Goh BC, Cassidy CK, Liu B, Bernardi RC, Rudack T, Yu H, Wu Z, Schulten K. Molecular dynamics simulations of large macromolecular complexes. Current Opinion in Structural Biology. 31: 64-74. PMID 25845770 DOI: 10.1016/J.Sbi.2015.03.007  0.699
2015 Hardy DJ, Wu Z, Phillips JC, Stone JE, Skeel RD, Schulten K. Multilevel Summation Method for Electrostatic Force Evaluation. Journal of Chemical Theory and Computation. 11: 766-779. PMID 25691833 DOI: 10.1021/Ct5009075  0.381
2015 Ma W, Schulten K. Mechanism of substrate translocation by a ring-shaped ATPase motor at millisecond resolution. Journal of the American Chemical Society. 137: 3031-40. PMID 25646698 DOI: 10.1021/Ja512605W  0.343
2015 Bernardi RC, Melo MC, Schulten K. Enhanced sampling techniques in molecular dynamics simulations of biological systems. Biochimica Et Biophysica Acta. 1850: 872-877. PMID 25450171 DOI: 10.1016/J.Bbagen.2014.10.019  0.341
2015 Cassidy CK, Himes BA, Alvarez FJ, Ma J, Zhao G, Perilla JR, Schulten K, Zhang P. Author response: CryoEM and computer simulations reveal a novel kinase conformational switch in bacterial chemotaxis signaling Elife. DOI: 10.7554/Elife.08419.044  0.637
2015 Stone JE, Sener M, Vandivort KL, Barragan A, Singharoy A, Teo I, Ribeiro JV, Isralewitz B, Liu B, Goh BC, Phillips JC, MacGregor-Chatwin C, Johnson MP, Kourkoutis LF, Hunter CN, ... Schulten K, et al. Atomic detail visualization of photosynthetic membranes with GPU-accelerated ray tracing Parallel Computing. DOI: 10.1016/j.parco.2015.10.015  0.75
2015 Singharoy A, Chandler D, Durrant J, Sener M, Amaro R, Schulten K. The Do's and Do Not's of a 100 Million Atom Molecular Dynamics Simulation Biophysical Journal. 108: 158a. DOI: 10.1016/J.Bpj.2014.11.872  0.66
2015 Aghtar M, Strümpfer J, Schulten K, Kleinekathöfer U. Environmental Coupling and Population Dynamics in the PE545 Light-Harvesting Complex Biophysical Journal. 108: 604a-605a. DOI: 10.1016/J.Bpj.2014.11.3292  0.348
2015 Barragan AM, Singharoy A, Crofts AR, Schulten K, Solov’yov IA. New Perspectives on Quinol Binding Motifs at the bc1 Complex Based on MD Simulations Biophysical Journal. 108: 602a-603a. DOI: 10.1016/J.Bpj.2014.11.3281  0.35
2015 Wu Z, Yu H, Arkhipov A, Yin Y, Schulten K. How Synaptotagmin I, N-BAR and F-BAR Domains Generate Membrane Curvature Biophysical Journal. 108: 555a. DOI: 10.1016/J.Bpj.2014.11.3046  0.356
2015 Han W, Schulten K. New Insight into Amyloid-β Fibril Growth and its Inhibition: Kinetic Network Analysis of Multi-Scale Molecular Dynamics Simulations Biophysical Journal. 108. DOI: 10.1016/J.Bpj.2014.11.2711  0.304
2015 Himes BA, Cassidy CK, Ma J, Alvarez FJD, Perilla JR, Zhao G, Schulten K, Zhang P. Cryo-Electron Tomography and Computer Simulations Reveal Distinct CheA Kinase Conformation in Bacterial Chemotaxis Signaling Receptor Complex Biophysical Journal. 108: 418a. DOI: 10.1016/J.Bpj.2014.11.2290  0.68
2015 Singharoy A, Wickles S, Beckmann R, Schulten K. A Structural Model of the Ribosome-Bound Protein Insertase YidC Reveals Lateral Translocation of the Nascent Chain Biophysical Journal. 108: 390a. DOI: 10.1016/J.Bpj.2014.11.2138  0.384
2015 Singharoy A, Schulten K. Towards the Simulation of a Complete ATP Synthase: Unravelling the Structural Basis of the Enzyme's Reversible Action Biophysical Journal. 108: 319a. DOI: 10.1016/J.Bpj.2014.11.1736  0.335
2015 Bernardi RC, Cann I, Imsand E, Clark D, Schulten K. Mechanism of Inhibition of Glycoside Hydrolases Investigated by Molecular Dynamics Simulations Biophysical Journal. 108: 318a. DOI: 10.1016/J.Bpj.2014.11.1729  0.325
2015 Rudack T, Zhang Y, Vucovic L, Han W, Schulten K. Computational Study of Ubiquitin Recruitment and Transport of the 26S Proteasome Biophysical Journal. 108: 318a. DOI: 10.1016/J.Bpj.2014.11.1727  0.45
2015 Cassidy CK, Himes B, Alvarez FJD, Perilla JR, Ma J, Zhao G, Zhang P, Schulten K. Molecular Insights into the Signaling Mechanism of the Histidine Kinase CheA within an Intact Bacterial Chemosensory Array Biophysical Journal. 108: 317a. DOI: 10.1016/J.Bpj.2014.11.1724  0.689
2015 Goh BC, Rynkiewicz MJ, McCormack FX, Seaton BA, Schulten K. Unraveling the Dual Role of Surfactant Protein a at Atomistic Detail Biophysical Journal. 108: 255a-256a. DOI: 10.1016/J.Bpj.2014.11.1413  0.322
2015 Ma W, Schulten K. RNA Translocation Coupled to Large-Scale Conformational Transitions of a Hexameric Helicase Biophysical Journal. 108: 212a. DOI: 10.1016/J.Bpj.2014.11.1173  0.323
2015 Schulten K. Discoveries in Biophysics through the Computational Microscope Biophysical Journal. 108: 209. DOI: 10.1016/J.Bpj.2014.11.1158  0.441
2015 Perilla JR, Schulten K. Atomistic Characterization of the HIV Capsid from Molecular Dynamics Simulations Biophysical Journal. 108: 209a. DOI: 10.1016/J.Bpj.2014.11.1156  0.669
2015 Zhang P, Liu C, Perilla JR, Byeon I, Ning J, Ahn J, Aiken C, Gronenborn AM, Polenova T, Schulten K. Cyclophilin a Stabilizes the Mature HIV-1 Capsid through a Novel Non-Canonical Binding Site Biophysical Journal. 108: 190a. DOI: 10.1016/J.Bpj.2014.11.1051  0.668
2014 Comer J, Schulten K, Chipot C. Diffusive Models of Membrane Permeation with Explicit Orientational Freedom. Journal of Chemical Theory and Computation. 10: 2710-8. PMID 26586505 DOI: 10.1021/Ct500209J  0.32
2014 Comer J, Phillips JC, Schulten K, Chipot C. Multiple-Replica Strategies for Free-Energy Calculations in NAMD: Multiple-Walker Adaptive Biasing Force and Walker Selection Rules. Journal of Chemical Theory and Computation. 10: 5276-85. PMID 26583211 DOI: 10.1021/Ct500874P  0.319
2014 Comer J, Schulten K, Chipot C. Calculation of Lipid-Bilayer Permeabilities Using an Average Force. Journal of Chemical Theory and Computation. 10: 554-64. PMID 26580032 DOI: 10.1021/Ct400925S  0.343
2014 Aghtar M, Strümpfer J, Olbrich C, Schulten K, Kleinekathöfer U. Different Types of Vibrations Interacting with Electronic Excitations in Phycoerythrin 545 and Fenna-Matthews-Olson Antenna Systems. The Journal of Physical Chemistry Letters. 5: 3131-7. PMID 26276324 DOI: 10.1021/Jz501351P  0.31
2014 Blanchard AE, Arcario MJ, Schulten K, Tajkhorshid E. A highly tilted membrane configuration for the prefusion state of synaptobrevin. Biophysical Journal. 107: 2112-21. PMID 25418096 DOI: 10.1016/J.Bpj.2014.09.013  0.556
2014 Stone JE, McGreevy R, Isralewitz B, Schulten K. GPU-accelerated analysis and visualization of large structures solved by molecular dynamics flexible fitting. Faraday Discussions. 169: 265-83. PMID 25340325 DOI: 10.1039/C4Fd00005F  0.796
2014 Sathe C, Girdhar A, Leburton JP, Schulten K. Electronic detection of dsDNA transition from helical to zipper conformation using graphene nanopores. Nanotechnology. 25: 445105. PMID 25325530 DOI: 10.1088/0957-4484/25/44/445105  0.318
2014 Cai E, Ge P, Lee SH, Jeyifous O, Wang Y, Liu Y, Wilson KM, Lim SJ, Baird MA, Stone JE, Lee KY, Davidson MW, Chung HJ, Schulten K, Smith AM, et al. Stable small quantum dots for synaptic receptor tracking on live neurons. Angewandte Chemie (International Ed. in English). 53: 12484-8. PMID 25255882 DOI: 10.1002/Anie.201405735  0.457
2014 McGreevy R, Singharoy A, Li Q, Zhang J, Xu D, Perozo E, Schulten K. xMDFF: molecular dynamics flexible fitting of low-resolution X-ray structures. Acta Crystallographica. Section D, Biological Crystallography. 70: 2344-55. PMID 25195748 DOI: 10.1107/S1399004714013856  0.368
2014 Han W, Schulten K. Fibril elongation by Aβ(17-42): kinetic network analysis of hybrid-resolution molecular dynamics simulations. Journal of the American Chemical Society. 136: 12450-60. PMID 25134066 DOI: 10.1021/Ja507002P  0.335
2014 Wickles S, Singharoy A, Andreani J, Seemayer S, Bischoff L, Berninghausen O, Soeding J, Schulten K, van der Sluis EO, Beckmann R. A structural model of the active ribosome-bound membrane protein insertase YidC. Elife. 3: e03035. PMID 25012291 DOI: 10.7554/Elife.03035  0.312
2014 Jiang W, Phillips JC, Huang L, Fajer M, Meng Y, Gumbart JC, Luo Y, Schulten K, Roux B. Generalized Scalable Multiple Copy Algorithms for Molecular Dynamics Simulations in NAMD. Computer Physics Communications. 185: 908-916. PMID 24944348 DOI: 10.1016/J.Cpc.2013.12.014  0.674
2014 Chandler DE, Strümpfer J, Sener M, Scheuring S, Schulten K. Light harvesting by lamellar chromatophores in Rhodospirillum photometricum. Biophysical Journal. 106: 2503-10. PMID 24896130 DOI: 10.1016/J.Bpj.2014.04.030  0.686
2014 Zhou Q, Li J, Yu H, Zhai Y, Gao Z, Liu Y, Pang X, Zhang L, Schulten K, Sun F, Chen C. Molecular insights into the membrane-associated phosphatidylinositol 4-kinase IIα. Nature Communications. 5: 3552. PMID 24675427 DOI: 10.1038/Ncomms4552  0.759
2014 Gamini R, Han W, Stone JE, Schulten K. Assembly of Nsp1 nucleoporins provides insight into nuclear pore complex gating. Plos Computational Biology. 10: e1003488. PMID 24626154 DOI: 10.1371/Journal.Pcbi.1003488  0.803
2014 Qi Y, Cheng X, Han W, Jo S, Schulten K, Im W. CHARMM-GUI PACE CG Builder for solution, micelle, and bilayer coarse-grained simulations. Journal of Chemical Information and Modeling. 54: 1003-9. PMID 24624945 DOI: 10.1021/Ci500007N  0.36
2014 Wang Y, Liu Y, Deberg HA, Nomura T, Hoffman MT, Rohde PR, Schulten K, Martinac B, Selvin PR. Single molecule FRET reveals pore size and opening mechanism of a mechano-sensitive ion channel. Elife. 3: e01834. PMID 24550255 DOI: 10.7554/Elife.01834  0.429
2014 Cartron ML, Olsen JD, Sener M, Jackson PJ, Brindley AA, Qian P, Dickman MJ, Leggett GJ, Schulten K, Neil Hunter C. Integration of energy and electron transfer processes in the photosynthetic membrane of Rhodobacter sphaeroides. Biochimica Et Biophysica Acta. 1837: 1769-80. PMID 24530865 DOI: 10.1016/J.Bbabio.2014.02.003  0.323
2014 Li Q, Wanderling S, Paduch M, Medovoy D, Singharoy A, McGreevy R, Villalba-Galea CA, Hulse RE, Roux B, Schulten K, Kossiakoff A, Perozo E. Structural mechanism of voltage-dependent gating in an isolated voltage-sensing domain. Nature Structural & Molecular Biology. 21: 244-52. PMID 24487958 DOI: 10.1038/Nsmb.2768  0.417
2014 Liu Y, Prigozhin MB, Schulten K, Gruebele M. Observation of complete pressure-jump protein refolding in molecular dynamics simulation and experiment. Journal of the American Chemical Society. 136: 4265-72. PMID 24437525 DOI: 10.1021/Ja412639U  0.673
2014 Wickles S, Singharoy A, Andreani J, Seemayer S, Bischoff L, Berninghausen O, Soeding J, Schulten K, Sluis EOvd, Beckmann R. Author response: A structural model of the active ribosome-bound membrane protein insertase YidC Elife. DOI: 10.7554/Elife.03035.020  0.305
2014 Wang Y, Liu Y, DeBerg HA, Nomura T, Hoffman MT, Rohde PR, Schulten K, Martinac B, Selvin PR. Author response: Single molecule FRET reveals pore size and opening mechanism of a mechano-sensitive ion channel Elife. DOI: 10.7554/Elife.01834.026  0.428
2014 Stone JE, Isralewitz B, Schulten K. Early experiences scaling VMD molecular visualization and analysis jobs on blue waters Proceedings - 2013 Extreme Scaling Workshop, Xsw 2013. 43-50. DOI: 10.1109/XSW.2013.10  0.744
2014 Solov'yov IA, Ritz T, Schulten K, Hore PJ. A chemical compass for bird navigation Quantum Effects in Biology. 218-236. DOI: 10.1017/CBO9780511863189.012  0.582
2014 Qi Y, Cheng X, Han W, Jo S, Roux B, Schulten K, Im W. CHARMM-Gui Pace Cg Builder for Solution, Micelle, Bilayer and Vesicle Simulations Biophysical Journal. 106: 809a. DOI: 10.1016/J.Bpj.2013.11.4437  0.518
2014 Shahoei R, Schulten K. Critical Decoding Step in the Ribosome Revealed by Dynamical Network Analysis Biophysical Journal. 106: 489a. DOI: 10.1016/J.Bpj.2013.11.2738  0.362
2014 Jiang W, Phillips J, Huang L, Fajer M, Meng Y, Gumbart JC, luo y, Schulten K, roux b. Generalized Scalable Multiple Copy Algorithms for Biological Molecular Dynamics Simulations in NAMD Biophysical Journal. 106: 412a. DOI: 10.1016/J.Bpj.2013.11.2316  0.675
2014 Liu Y, Stone JE, Cai E, Fei J, Lee SH, Park S, Ha T, Selvin PR, Schulten K. VMD as a Software for Visualization and Quantitative Analysis of Super Resolution Imaging and Single Particle Tracking Biophysical Journal. 106: 202a. DOI: 10.1016/J.Bpj.2013.11.1187  0.421
2014 Aghtar M, Strümpfer J, Olbrich C, Schulten K, Kleinekathöfer U. Environmental Effects in the FMO and PE545 Photosynthetic Complexes Biophysical Journal. 106: 181-182. DOI: 10.1016/J.Bpj.2013.11.1027  0.34
2013 Goh BC, Rynkiewicz MJ, Cafarella TR, White MR, Hartshorn KL, Allen K, Crouch EC, Calin O, Seeberger PH, Schulten K, Seaton BA. Molecular mechanisms of inhibition of influenza by surfactant protein D revealed by large-scale molecular dynamics simulation. Biochemistry. 52: 8527-38. PMID 24224757 DOI: 10.1021/Bi4010683  0.323
2013 Mayne CG, Saam J, Schulten K, Tajkhorshid E, Gumbart JC. Rapid parameterization of small molecules using the Force Field Toolkit. Journal of Computational Chemistry. 34: 2757-70. PMID 24000174 DOI: 10.1002/Jcc.23422  0.663
2013 Zhao G, Perilla JR, Yufenyuy EL, Meng X, Chen B, Ning J, Ahn J, Gronenborn AM, Schulten K, Aiken C, Zhang P. Mature HIV-1 capsid structure by cryo-electron microscopy and all-atom molecular dynamics. Nature. 497: 643-6. PMID 23719463 DOI: 10.1038/Nature12162  0.676
2013 Zhang K, Wang L, Liu Y, Chan KY, Pang X, Schulten K, Dong Z, Sun F. Flexible interwoven termini determine the thermal stability of thermosomes. Protein & Cell. 4: 432-44. PMID 23709365 DOI: 10.1007/S13238-013-3026-9  0.408
2013 Prigozhin MB, Liu Y, Wirth AJ, Kapoor S, Winter R, Schulten K, Gruebele M. Misplaced helix slows down ultrafast pressure-jump protein folding. Proceedings of the National Academy of Sciences of the United States of America. 110: 8087-92. PMID 23620522 DOI: 10.1073/Pnas.1219163110  0.653
2013 Freddolino PL, Gardner KH, Schulten K. Signaling mechanisms of LOV domains: new insights from molecular dynamics studies. Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society For Photobiology. 12: 1158-70. PMID 23407663 DOI: 10.1039/C3Pp25400C  0.632
2013 Li W, Atkinson GC, Thakor NS, Allas U, Lu CC, Chan KY, Tenson T, Schulten K, Wilson KS, Hauryliuk V, Frank J. Mechanism of tetracycline resistance by ribosomal protection protein Tet(O). Nature Communications. 4: 1477. PMID 23403578 DOI: 10.1038/Ncomms2470  0.456
2013 Wang X, Xu F, Liu J, Gao B, Liu Y, Zhai Y, Ma J, Zhang K, Baker TS, Schulten K, Zheng D, Pang H, Sun F. Atomic model of rabbit hemorrhagic disease virus by cryo-electron microscopy and crystallography. Plos Pathogens. 9: e1003132. PMID 23341770 DOI: 10.1371/Journal.Ppat.1003132  0.515
2013 Severin PM, Zou X, Schulten K, Gaub HE. Effects of cytosine hydroxymethylation on DNA strand separation. Biophysical Journal. 104: 208-15. PMID 23332073 DOI: 10.1016/J.Bpj.2012.11.013  0.333
2013 Lai Y, Diao J, Liu Y, Ishitsuka Y, Su Z, Schulten K, Ha T, Shin YK. Fusion pore formation and expansion induced by Ca2+ and synaptotagmin 1. Proceedings of the National Academy of Sciences of the United States of America. 110: 1333-8. PMID 23300284 DOI: 10.1073/Pnas.1218818110  0.632
2013 Gumbart JC, Teo I, Roux B, Schulten K. Reconciling the roles of kinetic and thermodynamic factors in membrane-protein insertion. Journal of the American Chemical Society. 135: 2291-7. PMID 23298280 DOI: 10.1016/J.Bpj.2012.11.2274  0.692
2013 Landry MP, Zou X, Wang L, Huang WM, Schulten K, Chemla YR. DNA target sequence identification mechanism for dimer-active protein complexes. Nucleic Acids Research. 41: 2416-27. PMID 23275566 DOI: 10.1093/Nar/Gks1345  0.313
2013 Rajan A, Freddolino PL, Schulten K. PCA and nMDS embedded representation of trajectory 1 applied to dihedral angle space. Plos One. DOI: 10.1371/Journal.Pone.0009890.G003  0.585
2013 Ma W, Schulten K. Computational Study of RNA Translocation in a Hexameric Helicase Biophysical Journal. 104: 540a. DOI: 10.1016/J.Bpj.2012.11.2993  0.358
2013 Liu Y, Gruebele M, Schulten K. Fast Protein Refolding Observed in Pressure-Jump Molecular Dynamics Simulation Biophysical Journal. 104: 397a-398a. DOI: 10.1016/J.Bpj.2012.11.2217  0.618
2013 Bernardi RC, Schulten K, Pascutti PG. Molecular Dynamics Studies of Buckminsterfullerene Derivatives as Drug Carriers Biophysical Journal. 104. DOI: 10.1016/J.Bpj.2012.11.1861  0.323
2013 Prigozhin MB, Liu Y, Wirth AJ, Kapoor S, Winter R, Schulten K, Gruebele M. Protein Folding Studied by Very Fast Pressure Drops Biophysical Journal. 104: 188a. DOI: 10.1016/J.Bpj.2012.11.1063  0.54
2012 Harrison CB, Schulten K. Quantum and classical dynamics simulations of ATP hydrolysis in solution. Journal of Chemical Theory and Computation. 8: 2328-2335. PMID 23293550 DOI: 10.1021/Ct200886J  0.335
2012 Han W, Schulten K. Further optimization of a hybrid united-atom and coarse-grained force field for folding simulations: Improved backbone hydration and interactions between charged side chains. Journal of Chemical Theory and Computation. 8: 4413-4424. PMID 23204949 DOI: 10.1021/Ct300696C  0.413
2012 Vargas E, Yarov-Yarovoy V, Khalili-Araghi F, Catterall WA, Klein ML, Tarek M, Lindahl E, Schulten K, Perozo E, Bezanilla F, Roux B. An emerging consensus on voltage-dependent gating from computational modeling and molecular dynamics simulations. The Journal of General Physiology. 140: 587-94. PMID 23183694 DOI: 10.1085/Jgp.201210873  0.757
2012 Chandler DE, Penin F, Schulten K, Chipot C. The p7 protein of hepatitis C virus forms structurally plastic, minimalist ion channels. Plos Computational Biology. 8: e1002702. PMID 23028296 DOI: 10.1371/Journal.Pcbi.1002702  0.692
2012 Solov'yov IA, Domratcheva T, Moughal Shahi AR, Schulten K. Decrypting cryptochrome: revealing the molecular identity of the photoactivation reaction. Journal of the American Chemical Society. 134: 18046-52. PMID 23009093 DOI: 10.1021/Ja3074819  0.344
2012 Strümpfer J, Schulten K. Excited state dynamics in photosynthetic reaction center and light harvesting complex 1. The Journal of Chemical Physics. 137: 065101. PMID 22897312 DOI: 10.1063/1.4738953  0.323
2012 Gumbart J, Schreiner E, Wilson DN, Beckmann R, Schulten K. Mechanisms of SecM-mediated stalling in the ribosome. Biophysical Journal. 103: 331-41. PMID 22853911 DOI: 10.1016/J.Bpj.2012.06.005  0.616
2012 Liu Y, Strümpfer J, Freddolino PL, Gruebele M, Schulten K. Structural Characterization of λ-Repressor Folding from All-Atom Molecular Dynamics Simulations. The Journal of Physical Chemistry Letters. 3: 1117-1123. PMID 22737279 DOI: 10.1021/Jz300017C  0.785
2012 Chan KY, Trabuco LG, Schreiner E, Schulten K. Cryo-electron microscopy modeling by the molecular dynamics flexible fitting method. Biopolymers. 97: 678-86. PMID 22696404 DOI: 10.1002/Bip.22042  0.742
2012 Lee W, Strümpfer J, Bennett V, Schulten K, Marszalek PE. Mutation of conserved histidines alters tertiary structure and nanomechanics of consensus ankyrin repeats. The Journal of Biological Chemistry. 287: 19115-21. PMID 22514283 DOI: 10.1074/Jbc.M112.365569  0.381
2012 Agirrezabala X, Liao HY, Schreiner E, Fu J, Ortiz-Meoz RF, Schulten K, Green R, Frank J. Structural characterization of mRNA-tRNA translocation intermediates. Proceedings of the National Academy of Sciences of the United States of America. 109: 6094-9. PMID 22467828 DOI: 10.1073/Pnas.1201288109  0.493
2012 Khalili-Araghi F, Tajkhorshid E, Roux B, Schulten K. Molecular dynamics investigation of the ω-current in the Kv1.2 voltage sensor domains. Biophysical Journal. 102: 258-67. PMID 22339862 DOI: 10.1016/J.Bpj.2011.10.057  0.783
2012 Liu Y, Strumpfer J, Freddolino PL, Gruebele M, Schulten K. Folding Thermodynamics and Kinetics of Lambda-Repressor from All-Atom Molecular Dynamics Simulations Biophysical Journal. 102: 4-7. DOI: 10.1016/J.Bpj.2011.11.2506  0.776
2012 Gumbart JC, Roux B, Schulten K. Spontaneous Movement of Transmembrane Segments from SecY into the Membrane Biophysical Journal. 102: 431a. DOI: 10.1016/J.Bpj.2011.11.2359  0.675
2012 Strumpfer JA, von Castelmur E, Franke B, Barbieri S, Bogomolovas J, Qadota H, Konarv P, Svergun D, Labeit S, Schulten K, Benian GM, Mayans O. Stretching of Twitchin Kinase Biophysical Journal. 102: 361a-362a. DOI: 10.1016/J.Bpj.2011.11.1973  0.308
2012 Sener M, Strumpfer J, Schulten K. Atomic Level Supramolecular Organization and Function of an Entire Bioenergetic Organelle Biophysical Journal. 102: 259a. DOI: 10.1016/J.Bpj.2011.11.1430  0.361
2012 Yu H, Schulten K, Yin Y, Arkhipov A. Computer Simulation of Membrane Tubulation by EFC F-BAR Domain Lattices Biophysical Journal. 102: 237a. DOI: 10.1016/J.Bpj.2011.11.1302  0.342
2011 Tanner DE, Chan KY, Phillips JC, Schulten K. Parallel Generalized Born Implicit Solvent Calculations with NAMD. Journal of Chemical Theory and Computation. 7: 3635-3642. PMID 22121340 DOI: 10.1021/Ct200563J  0.375
2011 Chan KY, Gumbart J, McGreevy R, Watermeyer JM, Sewell BT, Schulten K. Symmetry-restrained flexible fitting for symmetric EM maps. Structure (London, England : 1993). 19: 1211-8. PMID 21893283 DOI: 10.1016/J.Str.2011.07.017  0.543
2011 Hsin J, LaPointe LM, Kazy A, Chipot C, Senes A, Schulten K. Oligomerization state of photosynthetic core complexes is correlated with the dimerization affinity of a transmembrane helix. Journal of the American Chemical Society. 133: 14071-81. PMID 21790140 DOI: 10.1021/Ja204869H  0.329
2011 Gamini R, Sotomayor M, Chipot C, Schulten K. Cytoplasmic domain filter function in the mechanosensitive channel of small conductance. Biophysical Journal. 101: 80-9. PMID 21723817 DOI: 10.1016/J.Bpj.2011.05.042  0.792
2011 Liu Y, Hsin J, Kim H, Selvin PR, Schulten K. Extension of a three-helix bundle domain of myosin VI and key role of calmodulins. Biophysical Journal. 100: 2964-73. PMID 21689530 DOI: 10.1016/J.Bpj.2011.05.010  0.551
2011 Wang Y, Harrison CB, Schulten K, McCammon JA. Implementation of Accelerated Molecular Dynamics in NAMD. Computational Science & Discovery. 4. PMID 21686063 DOI: 10.1088/1749-4699/4/1/015002  0.513
2011 Olbrich C, Jansen TL, Liebers J, Aghtar M, Strümpfer J, Schulten K, Knoester J, Kleinekathöfer U. From atomistic modeling to excitation transfer and two-dimensional spectra of the FMO light-harvesting complex. The Journal of Physical Chemistry. B. 115: 8609-21. PMID 21635010 DOI: 10.1021/Jp202619A  0.346
2011 Schreiner E, Trabuco LG, Freddolino PL, Schulten K. Stereochemical errors and their implications for molecular dynamics simulations. Bmc Bioinformatics. 12: 190. PMID 21605430 DOI: 10.1186/1471-2105-12-190  0.809
2011 Jiang W, Hardy DJ, Phillips JC, Mackerell AD, Schulten K, Roux B. High-performance scalable molecular dynamics simulations of a polarizable force field based on classical Drude oscillators in NAMD. The Journal of Physical Chemistry Letters. 2: 87-92. PMID 21572567 DOI: 10.1021/Jz101461D  0.531
2011 Gumbart J, Chipot C, Schulten K. Free energy of nascent-chain folding in the translocon. Journal of the American Chemical Society. 133: 7602-7. PMID 21524073 DOI: 10.1021/Ja2019299  0.569
2011 Frauenfeld J, Gumbart J, Sluis EO, Funes S, Gartmann M, Beatrix B, Mielke T, Berninghausen O, Becker T, Schulten K, Beckmann R. Cryo-EM structure of the ribosome-SecYE complex in the membrane environment. Nature Structural & Molecular Biology. 18: 614-21. PMID 21499241 DOI: 10.1038/Nsmb.2026  0.607
2011 Kleinekathöfer U, Isralewitz B, Dittrich M, Schulten K. Domain motion of individual F1-ATPase β-subunits during unbiased molecular dynamics simulations. The Journal of Physical Chemistry. A. 115: 7267-74. PMID 21452901 DOI: 10.1021/Jp2005088  0.804
2011 Agirrezabala X, Schreiner E, Trabuco LG, Lei J, Ortiz-Meoz RF, Schulten K, Green R, Frank J. Structural insights into cognate versus near-cognate discrimination during decoding. The Embo Journal. 30: 1497-507. PMID 21378755 DOI: 10.1038/Emboj.2011.58  0.755
2011 Li W, Trabuco LG, Schulten K, Frank J. Molecular dynamics of EF-G during translocation. Proteins. 79: 1478-86. PMID 21365677 DOI: 10.1002/Prot.22976  0.778
2011 Åžener M, Strümpfer J, Hsin J, Chandler D, Scheuring S, Hunter CN, Schulten K. Förster energy transfer theory as reflected in the structures of photosynthetic light-harvesting systems. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 518-31. PMID 21344591 DOI: 10.1002/Cphc.201000944  0.595
2011 Hsin J, Strümpfer J, Lee EH, Schulten K. Molecular origin of the hierarchical elasticity of titin: simulation, experiment, and theory. Annual Review of Biophysics. 40: 187-203. PMID 21332356 DOI: 10.1146/Annurev-Biophys-072110-125325  0.374
2011 Song SH, Freddolino PL, Nash AI, Carroll EC, Schulten K, Gardner KH, Larsen DS. Modulating LOV domain photodynamics with a residue alteration outside the chromophore binding site. Biochemistry. 50: 2411-23. PMID 21323358 DOI: 10.1021/Bi200198X  0.628
2011 Gumbart J, Chipot C, Schulten K. Free-energy cost for translocon-assisted insertion of membrane proteins. Proceedings of the National Academy of Sciences of the United States of America. 108: 3596-601. PMID 21317362 DOI: 10.1073/Pnas.1012758108  0.558
2011 Olbrich C, Strümpfer J, Schulten K, Kleinekathöfer U. Quest for spatially correlated fluctuations in the FMO light-harvesting complex. The Journal of Physical Chemistry. B. 115: 758-64. PMID 21142050 DOI: 10.1021/Jp1099514  0.315
2011 Trabuco LG, Schreiner E, Gumbart J, Hsin J, Villa E, Schulten K. Applications of the molecular dynamics flexible fitting method. Journal of Structural Biology. 173: 420-7. PMID 20932910 DOI: 10.1016/J.Jsb.2010.09.024  0.818
2011 Beckmann R, Frauenfeld J, Gumbart J, Schulten K. Cryo-EM of the ribosome–SecYEG complex in nanodiscs Acta Crystallographica Section a Foundations of Crystallography. 67: C24-C25. DOI: 10.1107/S0108767311099521  0.53
2011 Gumbart J, Schreiner E, Trabuco LG, Chan KY, Schulten K. Viewing the mechanisms of translation through the computational microscope Molecular Machines in Biology: Workshop of the Cell. 142-157. DOI: 10.1017/CBO9781139003704.010  0.758
2011 Liu Y, Gruebele M, Schulten K. Temperature Dependence of the High-Pressure Denatured State of Lambda Repressor Biophysical Journal. 100: 28a. DOI: 10.1016/J.Bpj.2010.12.356  0.589
2011 Maragliano L, Khalili-Araghi F, Tajkhorshid E, Schulten K, Roux B. The Conformational Transition of Kv1.2 Voltage Sensor Domain from Molecular Dynamics Simulations Biophysical Journal. 100: 284a-285a. DOI: 10.1016/J.Bpj.2010.12.1760  0.805
2011 Gumbart JC, Chipot C, Schulten K. Protein Folding and Membrane Insertion via the Protein Translocon Biophysical Journal. 100: 203a. DOI: 10.1016/J.Bpj.2010.12.1322  0.612
2011 Schulten K. Sculpting Cellular Membranes from Inside or Outside Biophysical Journal. 100: 170a. DOI: 10.1016/J.Bpj.2010.12.1148  0.402
2010 Freddolino PL, Harrison CB, Liu Y, Schulten K. Challenges in protein folding simulations: Timescale, representation, and analysis. Nature Physics. 6: 751-758. PMID 21297873 DOI: 10.1038/Nphys1713  0.74
2010 Kim H, Hsin J, Liu Y, Selvin PR, Schulten K. Formation of salt bridges mediates internal dimerization of myosin VI medial tail domain. Structure (London, England : 1993). 18: 1443-9. PMID 21070943 DOI: 10.1016/J.Str.2010.09.011  0.534
2010 Kijac A, Shih AY, Nieuwkoop AJ, Schulten K, Sligar SG, Rienstra CM. Lipid-protein correlations in nanoscale phospholipid bilayers determined by solid-state nuclear magnetic resonance. Biochemistry. 49: 9190-8. PMID 20804175 DOI: 10.1021/Bi1013722  0.314
2010 Zou X, Liu Y, Chen Z, Cárdenas-Jirón GI, Schulten K. Flow-induced beta-hairpin folding of the glycoprotein Ibalpha beta-switch. Biophysical Journal. 99: 1182-91. PMID 20713002 DOI: 10.1016/J.Bpj.2010.05.035  0.49
2010 Trabuco LG, Schreiner E, Eargle J, Cornish P, Ha T, Luthey-Schulten Z, Schulten K. The role of L1 stalk-tRNA interaction in the ribosome elongation cycle. Journal of Molecular Biology. 402: 741-60. PMID 20691699 DOI: 10.1016/J.Jmb.2010.07.056  0.795
2010 Khalili-Araghi F, Jogini V, Yarov-Yarovoy V, Tajkhorshid E, Roux B, Schulten K. Calculation of the gating charge for the Kv1.2 voltage-activated potassium channel. Biophysical Journal. 98: 2189-98. PMID 20483327 DOI: 10.1016/J.Bpj.2010.02.056  0.796
2010 Trabuco LG, Harrison CB, Schreiner E, Schulten K. Recognition of the regulatory nascent chain TnaC by the ribosome. Structure (London, England : 1993). 18: 627-37. PMID 20462496 DOI: 10.1016/J.Str.2010.02.011  0.746
2010 Rajan A, Freddolino PL, Schulten K. Going beyond clustering in MD trajectory analysis: an application to villin headpiece folding. Plos One. 5: e9890. PMID 20419160 DOI: 10.1371/Journal.Pone.0009890  0.593
2010 Miao L, Schulten K. Probing a structural model of the nuclear pore complex channel through molecular dynamics. Biophysical Journal. 98: 1658-67. PMID 20409487 DOI: 10.1016/J.Bpj.2009.12.4305  0.607
2010 Lee EH, Hsin J, von Castelmur E, Mayans O, Schulten K. Tertiary and secondary structure elasticity of a six-Ig titin chain. Biophysical Journal. 98: 1085-95. PMID 20303866 DOI: 10.1016/J.Bpj.2009.12.4192  0.357
2010 Hsin J, Chandler DE, Gumbart J, Harrison CB, Sener M, Strumpfer J, Schulten K. Self-assembly of photosynthetic membranes. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 11: 1154-9. PMID 20183845 DOI: 10.1002/Cphc.200900911  0.712
2010 Eccles J, Honig B, Schulten K. Spectroscopic determinants in the reaction center of rhodopseudomonas viridis. Biophysical Journal. 53: 137-44. PMID 19431719 DOI: 10.1016/S0006-3495(88)83075-3  0.497
2010 Tavan P, Schulten K, Oesterhelt D. The effect of protonation and electrical interactions on the stereochemistry of retinal schiff bases. Biophysical Journal. 47: 415-30. PMID 19431587 DOI: 10.1016/S0006-3495(85)83933-3  0.484
2010 Tavan P, Schulten K, Gärtner W, Oesterhelt D. Substituents at the c(13) position of retinal and their influence on the function of bacteriorhodopsin. Biophysical Journal. 47: 349-55. PMID 19431586 DOI: 10.1016/S0006-3495(85)83925-4  0.383
2010 Kim H, Hsin J, Liu Y, Mukherjea M, Safer D, Houdusse A, Sweeney HL, Schulten K, Selvin PR. Single-Molecule and Molecular Dynamics Study of the Dimerization of Myosin VI Medial Tail Domain Biophysical Journal. 98: 724a. DOI: 10.1016/J.Bpj.2009.12.3969  0.5
2010 Liu Y, Hsin J, Kim H, Houdusse A, Sweeney HL, Selvin PR, Schulten K. Steered Molecular Dynamics Simulation of Unfolding of Myosin VI Proximal Tail Domain Biophysical Journal. 98: 724a. DOI: 10.1016/J.Bpj.2009.12.3966  0.509
2010 Yu H, Yin Y, Arkhipov A, Schulten K. Simulation of Membrane Sculpting by EFC F-BAR Domain Lattices Biophysical Journal. 98: 632a. DOI: 10.1016/J.Bpj.2009.12.3459  0.329
2010 Maragliano L, Khalili-Araghi F, Tajkhorshid E, Schulten K, Roux B. Pathway Calculation of the Conformational Transition of the Voltage Sensor Domain in the Kv1.2 Channel Biophysical Journal. 98: 521a. DOI: 10.1016/J.Bpj.2009.12.2831  0.798
2010 Khalili-Araghi F, Jogini V, Yarov-Yarovoy V, Tajkhorshid E, Roux B, Schulten K. Refinement and Validation of Atomic Models of the Kv1.2 Potassium Channel Through Molecular Dynamics and Gating Charge Calculations Biophysical Journal. 98: 520a-521a. DOI: 10.1016/J.Bpj.2009.12.2830  0.796
2010 Gamini R, Sotomayor M, Chipot C, Schulten K. The Role of MscS Cytoplasmic Domain As An Osmolyte Filter Biophysical Journal. 98: 328a. DOI: 10.1016/J.Bpj.2009.12.1778  0.794
2010 Gumbart JC, Chipot C, Schulten K. The Role of the Protein-Conducting Channel in the Membrane Insertion of Transmembrane Segments Biophysical Journal. 98: 224a. DOI: 10.1016/J.Bpj.2009.12.1213  0.604
2010 Chan KY, Trabuco LG, Gumbart J, Schulten K. Recent Developments of the Molecular Dynamics Flexible Fitting Method Biophysical Journal. 98: 11a. DOI: 10.1016/J.Bpj.2009.12.065  0.812
2009 Aksimentiev A, Brunner RK, Cruz-Chú E, Comer J, Schulten K. Modeling Transport Through Synthetic Nanopores. Ieee Nanotechnology Magazine. 3: 20-28. PMID 21909347 DOI: 10.1109/Mnano.2008.931112  0.346
2009 Archambault F, Chipot C, Soteras I, Luque FJ, Schulten K, Dehez F. Polarizable intermolecular potentials for water and benzene interacting with halide and metal ions. Journal of Chemical Theory and Computation. 5: 3022-3031. PMID 21113276 DOI: 10.1021/Ct9004189  0.305
2009 Cruz-Chu ER, Ritz T, Siwy ZS, Schulten K. Molecular control of ionic conduction in polymer nanopores. Faraday Discussions. 143: 47-62; discussion 81. PMID 20334094 DOI: 10.1039/B906279N  0.665
2009 Sener M, Hsin J, Trabuco LG, Villa E, Qian P, Hunter CN, Schulten K. Structural model and excitonic properties of the dimeric RC-LH1-PufX complex from Rhodobacter sphaeroides. Chemical Physics. 357: 188-197. PMID 20161332 DOI: 10.1016/J.Chemphys.2009.01.003  0.789
2009 Cruz-Chu ER, Aksimentiev A, Schulten K. Ionic Current Rectification Through Silica Nanopores. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 113: 1850. PMID 20126282 DOI: 10.1021/Jp804724P  0.307
2009 Chandler DE, Gumbart J, Stack JD, Chipot C, Schulten K. Membrane curvature induced by aggregates of LH2s and monomeric LH1s. Biophysical Journal. 97: 2978-84. PMID 19948127 DOI: 10.1016/J.Bpj.2009.09.007  0.729
2009 Seidelt B, Innis CA, Wilson DN, Gartmann M, Armache JP, Villa E, Trabuco LG, Becker T, Mielke T, Schulten K, Steitz TA, Beckmann R. Structural insight into nascent polypeptide chain-mediated translational stalling. Science (New York, N.Y.). 326: 1412-5. PMID 19933110 DOI: 10.1126/Science.1177662  0.769
2009 Becker T, Bhushan S, Jarasch A, Armache JP, Funes S, Jossinet F, Gumbart J, Mielke T, Berninghausen O, Schulten K, Westhof E, Gilmore R, Mandon EC, Beckmann R. Structure of monomeric yeast and mammalian Sec61 complexes interacting with the translating ribosome. Science (New York, N.Y.). 326: 1369-73. PMID 19933108 DOI: 10.1126/Science.1178535  0.556
2009 Arkhipov A, Yin Y, Schulten K. Membrane-bending mechanism of amphiphysin N-BAR domains. Biophysical Journal. 97: 2727-35. PMID 19917226 DOI: 10.1016/J.Bpj.2009.08.051  0.311
2009 Knapp JE, Pahl R, Cohen J, Nichols JC, Schulten K, Gibson QH, Srajer V, Royer WE. Ligand migration and cavities within Scapharca Dimeric HbI: studies by time-resolved crystallo-graphy, Xe binding, and computational analysis. Structure (London, England : 1993). 17: 1494-504. PMID 19913484 DOI: 10.1016/J.Str.2009.09.004  0.49
2009 Gumbart J, Trabuco LG, Schreiner E, Villa E, Schulten K. Regulation of the protein-conducting channel by a bound ribosome. Structure (London, England : 1993). 17: 1453-64. PMID 19913480 DOI: 10.1016/J.Str.2009.09.010  0.806
2009 Hsin J, Chipot C, Schulten K. A glycophorin A-like framework for the dimerization of photosynthetic core complexes Journal of the American Chemical Society. 131: 17096-17098. PMID 19891482 DOI: 10.1021/Ja905903N  0.375
2009 Freddolino PL, Schulten K. Common structural transitions in explicit-solvent simulations of villin headpiece folding. Biophysical Journal. 97: 2338-47. PMID 19843466 DOI: 10.1016/J.Bpj.2009.08.012  0.655
2009 Lee EH, Hsin J, Sotomayor M, Comellas G, Schulten K. Discovery through the computational microscope. Structure (London, England : 1993). 17: 1295-306. PMID 19836330 DOI: 10.1016/J.Str.2009.09.001  0.679
2009 Hsin J, Gumbart J, Trabuco LG, Villa E, Qian P, Hunter CN, Schulten K. Protein-induced membrane curvature investigated through molecular dynamics flexible fitting. Biophysical Journal. 97: 321-9. PMID 19580770 DOI: 10.1016/J.Bpj.2009.04.031  0.808
2009 Yin Y, Arkhipov A, Schulten K. Simulations of membrane tubulation by lattices of amphiphysin N-BAR domains. Structure (London, England : 1993). 17: 882-92. PMID 19523905 DOI: 10.1016/J.Str.2009.03.016  0.32
2009 Freddolino PL, Park S, Roux B, Schulten K. Force field bias in protein folding simulations. Biophysical Journal. 96: 3772-80. PMID 19413983 DOI: 10.1016/J.Bpj.2009.02.033  0.772
2009 Trabuco LG, Villa E, Schreiner E, Harrison CB, Schulten K. Molecular dynamics flexible fitting: a practical guide to combine cryo-electron microscopy and X-ray crystallography. Methods (San Diego, Calif.). 49: 174-80. PMID 19398010 DOI: 10.1016/J.Ymeth.2009.04.005  0.808
2009 Khalili-Araghi F, Gumbart J, Wen PC, Sotomayor M, Tajkhorshid E, Schulten K. Molecular dynamics simulations of membrane channels and transporters. Current Opinion in Structural Biology. 19: 128-37. PMID 19345092 DOI: 10.1016/J.Sbi.2009.02.011  0.807
2009 Miao L, Schulten K. Transport-related structures and processes of the nuclear pore complex studied through molecular dynamics. Structure (London, England : 1993). 17: 449-59. PMID 19278659 DOI: 10.1016/J.Str.2008.12.021  0.534
2009 Hayashi S, Tajkhorshid E, Schulten K. Photochemical reaction dynamics of the primary event of vision studied by means of a hybrid molecular simulation Biophysical Journal. 96: 403-416. PMID 19167292 DOI: 10.1016/J.Bpj.2008.09.049  0.556
2009 Villa E, Sengupta J, Trabuco LG, LeBarron J, Baxter WT, Shaikh TR, Grassucci RA, Nissen P, Ehrenberg M, Schulten K, Frank J. Ribosome-induced changes in elongation factor Tu conformation control GTP hydrolysis. Proceedings of the National Academy of Sciences of the United States of America. 106: 1063-8. PMID 19122150 DOI: 10.1073/Pnas.0811370106  0.794
2009 Khalili-Araghi F, Jogini V, Yarov-Yarovoy V, Tajkhorshid E, Roux B, Schulten K. Molecular Dynamics Simulation of the Kv1.2 Potassium Channel Biophysical Journal. 96: 191a-192a. DOI: 10.1016/J.Bpj.2008.12.899  0.793
2009 Cruz E, Schulten K. Atomic Scale Description of Ionic Behavior in Polymer Nanopores Biophysical Journal. 96: 644a-645a. DOI: 10.1016/J.Bpj.2008.12.3835  0.606
2009 Freddolino PL, Liu F, Park S, Gruebele M, Schulten K. Microsecond Explicit Solvent Molecular Dynamics Simulations of Protein Folding Biophysical Journal. 96: 590a. DOI: 10.1016/J.Bpj.2008.12.3090  0.805
2009 Yin Y, Arkhipov AS, Schulten K. Membrane Tubulation by Lattices of Amphiphysin BAR Domains Biophysical Journal. 96: 379a. DOI: 10.1016/J.Bpj.2008.12.2841  0.335
2009 Arkhipov AS, Roos W, Wuite G, Schulten K. Coarse-grained Simulations and AFM Nanoindentation Experiments on a Hepatitis B Virus Capsid Biophysical Journal. 96: 423a. DOI: 10.1016/J.Bpj.2008.12.2164  0.381
2008 Solov'yov IA, Chandler DE, Schulten K. Exploring the possibilities for radical pair effects in cryptochrome. Plant Signaling & Behavior. 3: 676-7. PMID 19704823 DOI: 10.4161/Psb.3.9.5809  0.548
2008 Hsin J, Arkhipov A, Yin Y, Stone JE, Schulten K. Using VMD: An introductory tutorial Current Protocols in Bioinformatics. 5.7.1-5.7.48. PMID 19085979 DOI: 10.1002/0471250953.Bi0507S24  0.362
2008 Aksimentiev A, Brunner R, Cohen J, Comer J, Cruz-Chu E, Hardy D, Rajan A, Shih A, Sigalov G, Yin Y, Schulten K. Computer modeling in biotechnology: a partner in development. Methods in Molecular Biology (Clifton, N.J.). 474: 181-234. PMID 19031067 DOI: 10.1007/978-1-59745-480-3_11  0.535
2008 Gumbart J, Schulten K. The roles of pore ring and plug in the secY protein-conducting channel Journal of General Physiology. 132: 709-719. PMID 19001142 DOI: 10.1085/Jgp.200810062  0.619
2008 Vásquez V, Sotomayor M, Cordero-Morales J, Schulten K, Perozo E. A structural mechanism for MscS gating in lipid bilayers. Science (New York, N.Y.). 321: 1210-4. PMID 18755978 DOI: 10.1126/Science.1159674  0.635
2008 Yao Y, Harrison CB, Freddolino PL, Schulten K, Mayer ML. Molecular mechanism of ligand recognition by NR3 subtype glutamate receptors. The Embo Journal. 27: 2158-70. PMID 18636091 DOI: 10.1038/Emboj.2008.140  0.635
2008 Chandler DE, Hsin J, Harrison CB, Gumbart J, Schulten K. Intrinsic curvature properties of photosynthetic proteins in chromatophores. Biophysical Journal. 95: 2822-36. PMID 18515401 DOI: 10.1529/Biophysj.108.132852  0.725
2008 Trabuco LG, Villa E, Mitra K, Frank J, Schulten K. Flexible fitting of atomic structures into electron microscopy maps using molecular dynamics. Structure (London, England : 1993). 16: 673-83. PMID 18462672 DOI: 10.1016/J.Str.2008.03.005  0.816
2008 Chen Z, Lou J, Zhu C, Schulten K. Flow-induced structural transition in the beta-switch region of glycoprotein Ib. Biophysical Journal. 95: 1303-13. PMID 18441028 DOI: 10.1529/Biophysj.108.132324  0.303
2008 Cohen J, Olsen KW, Schulten K. Finding gas migration pathways in proteins using implicit ligand sampling. Methods in Enzymology. 437: 439-57. PMID 18433641 DOI: 10.1016/S0076-6879(07)37022-5  0.491
2008 Isin B, Schulten K, Tajkhorshid E, Bahar I. Mechanism of signal propagation upon retinal isomerization: insights from molecular dynamics simulations of rhodopsin restrained by normal modes. Biophysical Journal. 95: 789-803. PMID 18390613 DOI: 10.1529/Biophysj.107.120691  0.528
2008 Shih AY, Sligar SG, Schulten K. Molecular models need to be tested: the case of a solar flares discoidal HDL model. Biophysical Journal. 94: L87-9. PMID 18375520 DOI: 10.1529/Biophysj.108.131581  0.362
2008 Vásquez V, Sotomayor M, Cortes DM, Roux B, Schulten K, Perozo E. Three-dimensional architecture of membrane-embedded MscS in the closed conformation. Journal of Molecular Biology. 378: 55-70. PMID 18343404 DOI: 10.1016/J.Jmb.2007.10.086  0.715
2008 Freddolino PL, Liu F, Gruebele M, Schulten K. Ten-microsecond molecular dynamics simulation of a fast-folding WW domain. Biophysical Journal. 94: L75-7. PMID 18339748 DOI: 10.1529/Biophysj.108.131565  0.755
2008 Sotomayor M, Schulten K. The allosteric role of the Ca2+ switch in adhesion and elasticity of C-cadherin Biophysical Journal. 94: 4621-4633. PMID 18326636 DOI: 10.1529/Biophysj.107.125591  0.647
2008 Lim BB, Lee EH, Sotomayor M, Schulten K. Molecular basis of fibrin clot elasticity. Structure (London, England : 1993). 16: 449-59. PMID 18294856 DOI: 10.1016/J.Str.2007.12.019  0.626
2008 Hénin J, Tajkhorshid E, Schulten K, Chipot C. Diffusion of glycerol through Escherichia coli aquaglyceroporin GlpF. Biophysical Journal. 94: 832-9. PMID 17921212 DOI: 10.1529/Biophysj.107.115105  0.546
2008 Freddolino PL, Dittrich M, Schulten K. Erratum: Dynamic switching mechanisms in LOV1 and LOV2 domains of plant phototropins (Biophysical Journal (2006) 91 (3630-3639)) Biophysical Journal. 94. DOI: 10.1529/Biophysj.108.0900176  0.621
2008 Villa E, Trabuco L, Mitra K, Sengupta J, Frank J, Schulten K. Merging data from cryo-EM and X-ray crystallography to reveal biomolecular function Acta Crystallographica Section a Foundations of Crystallography. 64: C47-C47. DOI: 10.1107/S0108767308098498  0.588
2008 Shih AY, Freddolino PL, Arkhipov A, Sligar SG, Schulten K. Chapter 11 Molecular Modeling of the Structural Properties and Formation of High-Density Lipoprotein Particles Current Topics in Membranes. 60: 313-342. DOI: 10.1016/S1063-5823(08)00011-2  0.655
2007 Cui S, Yu J, Kühner F, Schulten K, Gaub HE. Double-stranded DNA dissociates into single strands when dragged into a poor solvent. Journal of the American Chemical Society. 129: 14710-6. PMID 17983226 DOI: 10.1021/Ja074776C  0.485
2007 Hohng S, Zhou R, Nahas MK, Yu J, Schulten K, Lilley DM, Ha T. Fluorescence-force spectroscopy maps two-dimensional reaction landscape of the holliday junction. Science (New York, N.Y.). 318: 279-83. PMID 17932299 DOI: 10.1126/Science.1146113  0.399
2007 Stone JE, Phillips JC, Freddolino PL, Hardy DJ, Trabuco LG, Schulten K. Accelerating molecular modeling applications with graphics processors. Journal of Computational Chemistry. 28: 2618-40. PMID 17894371 DOI: 10.1002/Jcc.20829  0.81
2007 Gumbart J, Schulten K. Structural determinants of lateral gate opening in the protein translocon Biochemistry. 46: 11147-11157. PMID 17760424 DOI: 10.1021/Bi700835D  0.574
2007 Yu J, Ha T, Schulten K. How directional translocation is regulated in a DNA helicase motor. Biophysical Journal. 93: 3783-97. PMID 17704159 DOI: 10.1529/Biophysj.107.109546  0.425
2007 Isgro TA, Schulten K. Cse1p-binding dynamics reveal a binding pattern for FG-repeat nucleoporins on transport receptors. Structure (London, England : 1993). 15: 977-91. PMID 17698002 DOI: 10.1016/J.Str.2007.06.011  0.77
2007 Shih AY, Arkhipov A, Freddolino PL, Sligar SG, Schulten K. Assembly of lipids and proteins into lipoprotein particles. The Journal of Physical Chemistry. B. 111: 11095-104. PMID 17696388 DOI: 10.1021/Jp072320B  0.635
2007 Cohen J, Schulten K. O2 migration pathways are not conserved across proteins of a similar fold. Biophysical Journal. 93: 3591-600. PMID 17693478 DOI: 10.1529/Biophysj.107.108712  0.412
2007 Sotomayor M, Schulten K. Single-molecule experiments in vitro and in silico Science. 316: 1144-1148. PMID 17525328 DOI: 10.1126/Science.1137591  0.673
2007 Shih AY, Freddolino PL, Sligar SG, Schulten K. Disassembly of nanodiscs with cholate. Nano Letters. 7: 1692-6. PMID 17503871 DOI: 10.1021/Nl0706906  0.663
2007 Lee EH, Hsin J, Mayans O, Schulten K. Secondary and tertiary structure elasticity of titin Z1Z2 and a titin chain model. Biophysical Journal. 93: 1719-35. PMID 17496052 DOI: 10.1529/Biophysj.107.105528  0.357
2007 Jensen MØ, Yin Y, Tajkhorshid E, Schulten K. Sugar transport across lactose permease probed by steered molecular dynamics. Biophysical Journal. 93: 92-102. PMID 17434947 DOI: 10.1529/Biophysj.107.103994  0.528
2007 Johnson BJ, Cohen J, Welford RW, Pearson AR, Schulten K, Klinman JP, Wilmot CM. Exploring molecular oxygen pathways in Hansenula polymorpha copper-containing amine oxidase Journal of Biological Chemistry. 282: 17767-17776. PMID 17409383 DOI: 10.1074/Jbc.M701308200  0.508
2007 Wang Y, Cohen J, Boron WF, Schulten K, Tajkhorshid E. Exploring gas permeability of cellular membranes and membrane channels with molecular dynamics. Journal of Structural Biology. 157: 534-44. PMID 17306562 DOI: 10.1016/J.Jsb.2006.11.008  0.62
2007 Solov'yov IA, Chandler DE, Schulten K. Magnetic field effects in Arabidopsis thaliana cryptochrome-1. Biophysical Journal. 92: 2711-26. PMID 17259272 DOI: 10.1529/Biophysj.106.097139  0.561
2007 Isgro TA, Schulten K. Association of nuclear pore FG-repeat domains to NTF2 import and export complexes. Journal of Molecular Biology. 366: 330-45. PMID 17161424 DOI: 10.1016/J.Jmb.2006.11.048  0.794
2007 Sotomayor M, Vásquez V, Perozo E, Schulten K. Ion conduction through MscS as determined by electrophysiology and simulation. Biophysical Journal. 92: 886-902. PMID 17114233 DOI: 10.1529/Biophysj.106.095232  0.651
2007 Shih AY, Freddolino PL, Arkhipov A, Schulten K. Assembly of lipoprotein particles revealed by coarse-grained molecular dynamics simulations. Journal of Structural Biology. 157: 579-92. PMID 17070069 DOI: 10.1016/J.Jsb.2006.08.006  0.611
2007 Chen H, Ilan B, Wu Y, Zhu F, Schulten K, Voth GA. Charge delocalization in proton channels, I: the aquaporin channels and proton blockage. Biophysical Journal. 92: 46-60. PMID 17056733 DOI: 10.1529/Biophysj.106.091934  0.468
2006 Arkhipov A, Freddolino PL, Schulten K. Stability and dynamics of virus capsids described by coarse-grained modeling. Structure (London, England : 1993). 14: 1767-77. PMID 17161367 DOI: 10.1016/J.Str.2006.10.003  0.668
2006 Puklin-Faucher E, Gao M, Schulten K, Vogel V. How the headpiece hinge angle is opened: New insights into the dynamics of integrin activation. The Journal of Cell Biology. 175: 349-60. PMID 17060501 DOI: 10.1083/Jcb.200602071  0.537
2006 Aird A, Wrachtrup J, Schulten K, Tietz C. Possible pathway for ubiquinone shuttling in Rhodospirillum rubrum revealed by molecular dynamics simulation. Biophysical Journal. 92: 23-33. PMID 17028136 DOI: 10.1529/Biophysj.106.084715  0.355
2006 Arkhipov A, Freddolino PL, Imada K, Namba K, Schulten K. Coarse-grained molecular dynamics simulations of a rotating bacterial flagellum. Biophysical Journal. 91: 4589-97. PMID 16997871 DOI: 10.1529/Biophysj.106.093443  0.639
2006 Yin Y, Jensen MØ, Tajkhorshid E, Schulten K. Sugar binding and protein conformational changes in lactose permease. Biophysical Journal. 91: 3972-85. PMID 16963502 DOI: 10.1529/Biophysj.106.085993  0.56
2006 Yu J, Yool AJ, Schulten K, Tajkhorshid E. Mechanism of gating and ion conductivity of a possible tetrameric pore in aquaporin-1. Structure (London, England : 1993). 14: 1411-23. PMID 16962972 DOI: 10.1016/J.Str.2006.07.006  0.607
2006 Dittrich M, Schulten K. PcrA helicase, a prototype ATP-driven molecular motor. Structure (London, England : 1993). 14: 1345-53. PMID 16962966 DOI: 10.1016/J.Str.2006.06.017  0.523
2006 Freddolino PL, Dittrich M, Schulten K. Dynamic switching mechanisms in LOV1 and LOV2 domains of plant phototropins. Biophysical Journal. 91: 3630-9. PMID 16935961 DOI: 10.1529/Biophysj.106.088609  0.723
2006 Hoffmann M, Wanko M, Strodel P, König PH, Frauenheim T, Schulten K, Thiel W, Tajkhorshid E, Elstner M. Color tuning in rhodopsins: the mechanism for the spectral shift between bacteriorhodopsin and sensory rhodopsin II. Journal of the American Chemical Society. 128: 10808-18. PMID 16910676 DOI: 10.1021/Ja062082I  0.525
2006 Gao M, Sotomayor M, Villa E, Lee EH, Schulten K. Molecular mechanisms of cellular mechanics. Physical Chemistry Chemical Physics : Pccp. 8: 3692-706. PMID 16896432 DOI: 10.1039/B606019F  0.762
2006 Khalili-Araghi F, Tajkhorshid E, Schulten K. Dynamics of K+ ion conduction through Kv1.2. Biophysical Journal. 91: L72-4. PMID 16844753 DOI: 10.1529/Biophysj.106.091926  0.749
2006 Yu J, Ha T, Schulten K. Structure-based model of the stepping motor of PcrA helicase. Biophysical Journal. 91: 2097-114. PMID 16815905 DOI: 10.1529/Biophysj.106.088203  0.506
2006 Cohen J, Arkhipov A, Braun R, Schulten K. Imaging the migration pathways for O2, CO, NO, and Xe inside myoglobin. Biophysical Journal. 91: 1844-57. PMID 16751246 DOI: 10.1529/Biophysj.106.085746  0.671
2006 Meyer GR, Gullingsrud J, Schulten K, Martinac B. Molecular dynamics study of MscL interactions with a curved lipid bilayer Biophysical Journal. 91: 1630-1637. PMID 16751236 DOI: 10.1529/Biophysj.106.080721  0.763
2006 Balaeff A, Mahadevan L, Schulten K. Modeling DNA loops using the theory of elasticity Physical Review E - Statistical, Nonlinear, and Soft Matter Physics. 73. PMID 16605570 DOI: 10.1103/Physreve.73.031919  0.711
2006 Lu D, Aksimentiev A, Shih AY, Cruz-Chu E, Freddolino PL, Arkhipov A, Schulten K. The role of molecular modeling in bionanotechnology. Physical Biology. 3: S40-53. PMID 16582464 DOI: 10.1088/1478-3975/3/1/S05  0.722
2006 Lee EH, Gao M, Pinotsis N, Wilmanns M, Schulten K. Mechanical strength of the titin Z1Z2-telethonin complex. Structure (London, England : 1993). 14: 497-509. PMID 16531234 DOI: 10.1016/J.Str.2005.12.005  0.488
2006 Freddolino PL, Arkhipov AS, Larson SB, McPherson A, Schulten K. Molecular dynamics simulations of the complete satellite tobacco mosaic virus. Structure (London, England : 1993). 14: 437-49. PMID 16531228 DOI: 10.1016/J.Str.2005.11.014  0.645
2006 Sotomayor M, Van Der Straaten TA, Ravaioli U, Schulten K. Electrostatic properties of the mechanosensitive channel of small conductance MscS Biophysical Journal. 90: 3496-3510. PMID 16513774 DOI: 10.1529/Biophysj.105.080069  0.673
2006 Shih AY, Arkhipov A, Freddolino PL, Schulten K. Coarse grained protein-lipid model with application to lipoprotein particles. The Journal of Physical Chemistry. B. 110: 3674-84. PMID 16494423 DOI: 10.1021/Jp0550816  0.657
2006 Gao M, Schulten K. Onset of anthrax toxin pore formation. Biophysical Journal. 90: 3267-79. PMID 16473908 DOI: 10.1529/Biophysj.105.079376  0.54
2006 Gumbart J, Schulten K. Molecular dynamics studies of the archaeal translocon Biophysical Journal. 90: 2356-2367. PMID 16415058 DOI: 10.1529/Biophysj.105.075291  0.593
2006 King PW, Svedruzic D, Cohen J, Schulten K, Seibert M, Ghirardi ML. Structural and functional investigations of biological catalysts for optimization of solar-driven, H2 production systems Proceedings of Spie - the International Society For Optical Engineering. 6340. DOI: 10.1117/12.693636  0.493
2006 Ghirardi ML, Cohen J, King P, Schulten K, Kim K, Seibert M. [FeFe]-hydrogenases and photobiological hydrogen production Proceedings of Spie - the International Society For Optical Engineering. 6340. DOI: 10.1117/12.683767  0.409
2006 Gracheva ME, Xiong A, Aksimentiev A, Schulten K, Timp G, Leburton JP. Simulation of the electric response of DNA translocation through a semiconductor nanopore-capacitor Nanotechnology. 17: 622-633. DOI: 10.1088/0957-4484/17/3/002  0.323
2005 Li Y, Lu D, Schulten K, Ravaioli U, Rotkin SV. Screening of Water Dipoles Inside Finite-Length Armchair Carbon Nanotubes. Journal of Computational Electronics. 4: 161-165. PMID 18958297 DOI: 10.1007/s10825-005-7130-9  0.394
2005 Heng JB, Aksimentiev A, Ho C, Dimitrov V, Sorsch T, Miner J, Mansfield W, Schulten K, Timp G. Beyond the Gene Chip. Bell Labs Technical Journal. 10: 5-22. PMID 18815623 DOI: 10.1002/Bltj.20102  0.338
2005 Dittrich M, Freddolino PL, Schulten K. When light falls in LOV: a quantum mechanical/molecular mechanical study of photoexcitation in Phot-LOV1 of Chlamydomonas reinhardtii. The Journal of Physical Chemistry. B. 109: 13006-13. PMID 16852614 DOI: 10.1021/Jp050943O  0.734
2005 Lu D, Li Y, Ravaioli U, Schulten K. Empirical nanotube model for biological applications. The Journal of Physical Chemistry. B. 109: 11461-7. PMID 16852403 DOI: 10.1021/Jp050420G  0.455
2005 Dittrich M, Schulten K. Zooming in on ATP hydrolysis in F1. Journal of Bioenergetics and Biomembranes. 37: 441-4. PMID 16691480 DOI: 10.1007/S10863-005-9487-7  0.541
2005 Lu D, Li Y, Ravaioli U, Schulten K. Ion-nanotube terahertz oscillator. Physical Review Letters. 95: 246801. PMID 16384404 DOI: 10.1103/Physrevlett.95.246801  0.474
2005 Isgro TA, Schulten K. Binding dynamics of isolated nucleoporin repeat regions to importin-beta. Structure (London, England : 1993). 13: 1869-79. PMID 16338415 DOI: 10.1016/J.Str.2005.09.007  0.785
2005 Phillips JC, Braun R, Wang W, Gumbart J, Tajkhorshid E, Villa E, Chipot C, Skeel RD, Kalé L, Schulten K. Scalable molecular dynamics with NAMD. Journal of Computational Chemistry. 26: 1781-802. PMID 16222654 DOI: 10.1002/Jcc.20289  0.804
2005 Heng JB, Aksimentiev A, Ho C, Marks P, Grinkova YV, Sligar S, Schulten K, Timp G. Stretching DNA using the electric field in a synthetic nanopore. Nano Letters. 5: 1883-8. PMID 16218703 DOI: 10.1021/Nl0510816  0.319
2005 Cohen J, Kim K, King P, Seibert M, Schulten K. Finding gas diffusion pathways in proteins: application to O2 and H2 transport in CpI [FeFe]-hydrogenase and the role of packing defects. Structure (London, England : 1993). 13: 1321-9. PMID 16154089 DOI: 10.1016/J.Str.2005.05.013  0.425
2005 Mathé J, Aksimentiev A, Nelson DR, Schulten K, Meller A. Orientation discrimination of single-stranded DNA inside the alpha-hemolysin membrane channel. Proceedings of the National Academy of Sciences of the United States of America. 102: 12377-82. PMID 16113083 DOI: 10.1073/Pnas.0502947102  0.32
2005 Wang Y, Schulten K, Tajkhorshid E. What makes an aquaporin a glycerol channel? A comparative study of AqpZ and GlpF. Structure (London, England : 1993). 13: 1107-18. PMID 16084383 DOI: 10.1016/J.Str.2005.05.005  0.518
2005 Gumbart J, Wang Y, Aksimentiev A, Tajkhorshid E, Schulten K. Molecular dynamics simulations of proteins in lipid bilayers Current Opinion in Structural Biology. 15: 423-431. PMID 16043343 DOI: 10.1016/J.Sbi.2005.07.007  0.718
2005 Villa E, Balaeff A, Schulten K. Structural dynamics of the lac repressor-DNA complex revealed by a multiscale simulation. Proceedings of the National Academy of Sciences of the United States of America. 102: 6783-8. PMID 15863616 DOI: 10.1073/Pnas.0409387102  0.788
2005 Sotomayor M, Corey DP, Schulten K. In search of the hair-cell gating spring elastic properties of ankyrin and cadherin repeats. Structure (London, England : 1993). 13: 669-82. PMID 15837205 DOI: 10.1016/J.Str.2005.03.001  0.716
2005 Aksimentiev A, Schulten K. Imaging α-hemolysin with molecular dynamics: Ionic conductance, osmotic permeability, and the electrostatic potential map Biophysical Journal. 88: 3745-3761. PMID 15764651 DOI: 10.1529/Biophysj.104.058727  0.353
2005 Cohen J, Kim K, Posewitz M, Ghirardi ML, Schulten K, Seibert M, King P. Molecular dynamics and experimental investigation of H(2) and O(2) diffusion in [Fe]-hydrogenase. Biochemical Society Transactions. 33: 80-2. PMID 15667271 DOI: 10.1042/Bst0330080  0.466
2005 Ghirardi ML, King PW, Posewitz MC, Maness PC, Fedorov A, Kim K, Cohen J, Schulten K, Seibert M. Approaches to developing biological H(2)-photoproducing organisms and processes. Biochemical Society Transactions. 33: 70-2. PMID 15667268 DOI: 10.1042/Bst0330070  0.44
2005 Shih AY, Denisov IG, Phillips JC, Sligar SG, Schulten K. Molecular dynamics simulations of discoidal bilayers assembled from truncated human lipoproteins. Biophysical Journal. 88: 548-56. PMID 15533924 DOI: 10.1529/Biophysj.104.046896  0.396
2005 Baudry J, Tajkhorshid E, Schulten K. Complementarities and convergence of results in bacteriorhodopsin trimer simulations. Biophysical Journal. 87: 1394-5; author reply. PMID 15298942 DOI: 10.1529/biophysj.104.041418  0.672
2005 Roux B, Schulten K. Computational studies of membrane channels. Structure (London, England : 1993). 12: 1343-51. PMID 15296727 DOI: 10.1016/J.Str.2004.06.013  0.519
2004 Yu J, Ha T, Schulten K. Conformational model of the Holliday junction transition deduced from molecular dynamics simulations. Nucleic Acids Research. 32: 6683-95. PMID 15613597 DOI: 10.1093/Nar/Gkh1006  0.529
2004 Kosztin I, Schulten K. Fluctuation-driven molecular transport through an asymmetric membrane channel. Physical Review Letters. 93: 238102. PMID 15601207 DOI: 10.1103/Physrevlett.93.238102  0.317
2004 Zhu F, Tajkhorshid E, Schulten K. Collective diffusion model for water permeation through microscopic channels. Physical Review Letters. 93: 224501. PMID 15601094 DOI: 10.1103/Physrevlett.93.224501  0.606
2004 Gao M, Schulten K. Integrin activation in vivo and in silico. Structure (London, England : 1993). 12: 2096-8. PMID 15576022 DOI: 10.1016/J.Str.2004.11.005  0.481
2004 Craig D, Gao M, Schulten K, Vogel V. Structural insights into how the MIDAS ion stabilizes integrin binding to an RGD peptide under force. Structure (London, England : 1993). 12: 2049-58. PMID 15530369 DOI: 10.1016/J.Str.2004.09.009  0.538
2004 Aksimentiev A, Heng JB, Timp G, Schulten K. Microscopic Kinetics of DNA Translocation through synthetic nanopores. Biophysical Journal. 87: 2086-97. PMID 15345583 DOI: 10.1529/Biophysj.104.042960  0.309
2004 Sotomayor M, Schulten K. Molecular dynamics study of gating in the mechanosensitive channel of small conductance MscS Biophysical Journal. 87: 3050-3065. PMID 15339798 DOI: 10.1529/Biophysj.104.046045  0.655
2004 Hayashi S, Tajkhorshid E, Kandori H, Schulten K. Role of hydrogen-bond network in energy storage of bacteriorhodopsin's light-driven proton pump revealed by ab initio normal-mode analysis. Journal of the American Chemical Society. 126: 10516-7. PMID 15327290 DOI: 10.1021/Ja047506S  0.489
2004 Heng JB, Ho C, Kim T, Timp R, Aksimentiev A, Grinkova YV, Sligar S, Schulten K, Timp G. Sizing DNA using a nanometer-diameter pore. Biophysical Journal. 87: 2905-11. PMID 15326034 DOI: 10.1529/Biophysj.104.041814  0.306
2004 Dittrich M, Hayashi S, Schulten K. ATP hydrolysis in the betaTP and betaDP catalytic sites of F1-ATPase. Biophysical Journal. 87: 2954-67. PMID 15315950 DOI: 10.1529/Biophysj.104.046128  0.571
2004 Balaeff A, Koudella CR, Mahadevan L, Schulten K. Modelling DNA loops using continuum and statistical mechanics Philosophical Transactions of the Royal Society a: Mathematical, Physical and Engineering Sciences. 362: 1355-1371. PMID 15306455 DOI: 10.1098/Rsta.2004.1384  0.738
2004 Braun R, Engelman DM, Schulten K. Molecular Dynamics Simulations of Micelle Formation around Dimeric Glycophorin A Transmembrane Helices. Biophysical Journal. 87: 754-63. PMID 15298884 DOI: 10.1529/Biophysj.104.040279  0.685
2004 Sener MK, Park S, Lu D, Damjanovic A, Ritz T, Fromme P, Schulten K. Excitation migration in trimeric cyanobacterial photosystem I. The Journal of Chemical Physics. 120: 11183-95. PMID 15268148 DOI: 10.1063/1.1739400  0.773
2004 Park S, Schulten K. Calculating potentials of mean force from steered molecular dynamics simulations. The Journal of Chemical Physics. 120: 5946-61. PMID 15267476 DOI: 10.1063/1.1651473  0.62
2004 Gullingsrud J, Schulten K. Lipid Bilayer pressure profiles and mechanosensitive channel gating Biophysical Journal. 86: 3496-3509. PMID 15189849 DOI: 10.1529/Biophysj.103.034322  0.752
2004 Larios E, Li JS, Schulten K, Kihara H, Gruebele M. Multiple probes reveal a native-like intermediate during low-temperature refolding of ubiquitin. Journal of Molecular Biology. 340: 115-25. PMID 15184026 DOI: 10.1016/J.Jmb.2004.04.048  0.556
2004 Ilan B, Tajkhorshid E, Schulten K, Voth GA. The mechanism of proton exclusion in aquaporin channels. Proteins. 55: 223-8. PMID 15048815 DOI: 10.1002/Prot.20038  0.509
2004 Cohen J, Schulten K. Mechanism of anionic conduction across ClC. Biophysical Journal. 86: 836-45. PMID 14747319 DOI: 10.1016/S0006-3495(04)74159-4  0.475
2004 Balaeff A, Mahadevan L, Schulten K. Structural Basis for Cooperative DNA Binding by CAP and Lac Repressor Structure. 12: 123-132. PMID 14725772 DOI: 10.1016/J.Str.2003.12.004  0.735
2004 Craig D, Gao M, Schulten K, Vogel V. Tuning the mechanical stability of fibronectin type III modules through sequence variations. Structure (London, England : 1993). 12: 21-30. PMID 14725762 DOI: 10.1016/J.Str.2003.11.024  0.523
2004 Zhu F, Tajkhorshid E, Schulten K. Theory and simulation of water permeation in aquaporin-1. Biophysical Journal. 86: 50-7. PMID 14695248 DOI: 10.1016/S0006-3495(04)74082-5  0.634
2004 Jensen MØ, Tajkhorshid E, Schulten K. Electrostatic tuning of permeation and selectivity in aquaporin water channels. Biophysical Journal. 85: 2884-99. PMID 14581193 DOI: 10.1016/S0006-3495(03)74711-0  0.524
2004 Hayashi S, Tajkhorshid E, Schulten K. Molecular dynamics simulation of bacteriorhodopsin's photoisomerization using ab initio forces for the excited chromophore. Biophysical Journal. 85: 1440-9. PMID 12944261 DOI: 10.1016/S0006-3495(03)74576-7  0.551
2004 Villa E, Balaeff A, Mahadevan L, Schulten K. Multiscale Method for Simulating Protein-DNA Complexes Multiscale Modeling & Simulation. 2: 527-553. DOI: 10.1137/040604789  0.783
2004 Lu D, Li Y, Rotkin SV, Ravaioli U, Schulten K. Finite-size effect and wall polarization in a carbon nanotube channel Nano Letters. 4: 2383-2387. DOI: 10.1021/Nl0485511  0.473
2004 Autenrieth F, Tajkhorshid E, Schulten K, Luthey-Schulten Z. Role of water in transient cytochrome c 2 docking Journal of Physical Chemistry B. 108: 20376-20387. DOI: 10.1021/Jp047994Q  0.645
2004 Larios E, Yang WY, Schulten K, Gruebele M. A similarity measure for partially folded proteins: Application to unfolded and native-like conformational fluctuations Chemical Physics. 307: 217-225. DOI: 10.1016/J.Chemphys.2004.06.042  0.545
2003 Gao M, Craig D, Lequin O, Campbell ID, Vogel V, Schulten K. Structure and functional significance of mechanically unfolded fibronectin type III1 intermediates. Proceedings of the National Academy of Sciences of the United States of America. 100: 14784-9. PMID 14657397 DOI: 10.1073/Pnas.2334390100  0.541
2003 Tajkhorshid E, Aksimentiev A, Balabin I, Gao M, Isralewitz B, Phillips JC, Zhu F, Schulten K. Large scale simulation of protein mechanics and function. Advances in Protein Chemistry. 66: 195-247. PMID 14631820 DOI: 10.1016/S0065-3233(03)66006-7  0.817
2003 Lu D, Grayson P, Schulten K. Glycerol conductance and physical asymmetry of the Escherichia coli glycerol facilitator GlpF. Biophysical Journal. 85: 2977-87. PMID 14581200 DOI: 10.1016/S0006-3495(03)74718-3  0.442
2003 Dittrich M, Hayashi S, Schulten K. On the mechanism of ATP hydrolysis in F1-ATPase. Biophysical Journal. 85: 2253-66. PMID 14507690 DOI: 10.1016/S0006-3495(03)74650-5  0.552
2003 Gullingsrud J, Schulten K. Gating of MscL studied by steered molecular dynamics Biophysical Journal. 85: 2087-2099. PMID 14507677 DOI: 10.1016/S0006-3495(03)74637-2  0.775
2003 Zhu F, Schulten K. Water and proton conduction through carbon nanotubes as models for biological channels. Biophysical Journal. 85: 236-44. PMID 12829479 DOI: 10.1016/S0006-3495(03)74469-5  0.491
2003 Grayson P, Tajkhorshid E, Schulten K. Mechanisms of selectivity in channels and enzymes studied with interactive molecular dynamics. Biophysical Journal. 85: 36-48. PMID 12829462 DOI: 10.1016/S0006-3495(03)74452-X  0.559
2003 Bayas MV, Schulten K, Leckband D. Forced detachment of the CD2-CD58 complex. Biophysical Journal. 84: 2223-33. PMID 12668431 DOI: 10.1016/S0006-3495(03)75028-0  0.307
2003 Saam J, Tajkhorshid E, Hayashi S, Schulten K. Molecular dynamics investigation of primary photoinduced events in the activation of rhodopsin. Biophysical Journal. 83: 3097-112. PMID 12496081 DOI: 10.1016/S0006-3495(02)75314-9  0.544
2003 Hayashi S, Tajkhorshid E, Schulten K. Structural changes during the formation of early intermediates in the bacteriorhodopsin photocycle. Biophysical Journal. 83: 1281-97. PMID 12202355 DOI: 10.1016/S0006-3495(02)73900-3  0.553
2003 Dittrich M, Hayashi S, Schulten K. Molecular mechanism of ATP hydrolysis in F_1-ATPase Seibutsu Butsuri. 43: S135. DOI: 10.2142/Biophys.43.S135_1  0.526
2003 Park S, Khalili-Araghi F, Tajkhorshid E, Schulten K. Free energy calculation from steered molecular dynamics simulations using Jarzynski's equality Journal of Chemical Physics. 119: 3559-3566. DOI: 10.1063/1.1590311  0.801
2002 Gao M, Lu H, Schulten K. Unfolding of titin domains studied by molecular dynamics simulations. Journal of Muscle Research and Cell Motility. 23: 513-21. PMID 12785101 DOI: 10.1023/A:1023466608163  0.576
2002 Ritz T, Damjanović A, Schulten K. The quantum physics of photosynthesis. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 3: 243-8. PMID 12503169 DOI: 10.1002/1439-7641(20020315)3:3<243::Aid-Cphc243>3.0.Co;2-Y  0.738
2002 Gao M, Wilmanns M, Schulten K. Steered molecular dynamics studies of titin I1 domain unfolding. Biophysical Journal. 83: 3435-45. PMID 12496110 DOI: 10.1016/S0006-3495(02)75343-5  0.543
2002 Gao M, Craig D, Vogel V, Schulten K. Identifying unfolding intermediates of FN-III(10) by steered molecular dynamics. Journal of Molecular Biology. 323: 939-50. PMID 12417205 DOI: 10.1016/S0022-2836(02)01001-X  0.487
2002 Braun R, Sarikaya M, Schulten K. Genetically engineered gold-binding polypeptides: structure prediction and molecular dynamics. Journal of Biomaterials Science. Polymer Edition. 13: 747-57. PMID 12296441 DOI: 10.1163/156856202760197384  0.645
2002 Ervin J, Larios E, Osváth S, Schulten K, Gruebele M. What causes hyperfluorescence: folding intermediates or conformationally flexible native states? Biophysical Journal. 83: 473-83. PMID 12080134 DOI: 10.1016/S0006-3495(02)75183-7  0.548
2002 Zhu F, Tajkhorshid E, Schulten K. Pressure-induced water transport in membrane channels studied by molecular dynamics. Biophysical Journal. 83: 154-60. PMID 12080108 DOI: 10.1016/S0006-3495(02)75157-6  0.641
2002 Hu X, Ritz T, Damjanović A, Autenrieth F, Schulten K. Photosynthetic apparatus of purple bacteria. Quarterly Reviews of Biophysics. 35: 1-62. PMID 11997980 DOI: 10.1017/S0033583501003754  0.712
2002 Jensen MØ, Park S, Tajkhorshid E, Schulten K. Energetics of glycerol conduction through aquaglyceroporin GlpF. Proceedings of the National Academy of Sciences of the United States of America. 99: 6731-6. PMID 11997475 DOI: 10.1073/Pnas.102649299  0.7
2002 Tajkhorshid E, Nollert P, Jensen MØ, Miercke LJ, O'Connell J, Stroud RM, Schulten K. Control of the selectivity of the aquaporin water channel family by global orientational tuning. Science (New York, N.Y.). 296: 525-30. PMID 11964478 DOI: 10.1126/Science.1067778  0.742
2002 Damjanović A, Kosztin I, Kleinekathöfer U, Schulten K. Excitons in a photosynthetic light-harvesting system: a combined molecular dynamics, quantum chemistry, and polaron model study. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 65: 031919. PMID 11909121 DOI: 10.1103/Physreve.65.031919  0.611
2002 Kosztin I, Bruinsma R, O'Lague P, Schulten K. Mechanical force generation by G proteins. Proceedings of the National Academy of Sciences of the United States of America. 99: 3575-80. PMID 11904419 DOI: 10.1073/Pnas.052209199  0.345
2002 Krammer A, Craig D, Thomas WE, Schulten K, Vogel V. A structural model for force regulated integrin binding to fibronectin's RGD-synergy site. Matrix Biology : Journal of the International Society For Matrix Biology. 21: 139-47. PMID 11852230 DOI: 10.1016/S0945-053X(01)00197-4  0.313
2002 Lynch TW, Kosztin D, McLean MA, Schulten K, Sligar SG. Dissecting the molecular origins of specific protein-nucleic acid recognition: hydrostatic pressure and molecular dynamics. Biophysical Journal. 82: 93-8. PMID 11751298 DOI: 10.1016/S0006-3495(02)75376-9  0.345
2002 Jensen MO, Tajkhorshid E, Schulten K. The mechanism of glycerol conduction in aquaglyceroporins. Structure (London, England : 1993). 9: 1083-93. PMID 11709172 DOI: 10.1016/S0969-2126(01)00668-2  0.489
2002 Phillips R, Dittrich M, Schulten K. Quasicontinuum representations of atomic-scale mechanics: From proteins to dislocations Annual Review of Materials Science. 32: 219-233. DOI: 10.1146/Annurev.Matsci.32.122001.102202  0.583
2002 Sener MK, Lu D, Ritz T, Park S, Fromme P, Schulten K. Robustness and optimality of light harvesting in cyanobacterial photosystem I Journal of Physical Chemistry B. 106: 7948-7960. DOI: 10.1021/Jp020708V  0.78
2002 Lynch TW, McLean MA, Kosztin D, Schulten K, Sligar SG. High pressure gel mobility shift analysis and molecular dynamics: Investigating specific protein-nucleic acid recognition Progress in Biotechnology. 19: 87-94. DOI: 10.1016/S0921-0423(02)80083-1  0.31
2001 Gao M, Lu H, Schulten K. Simulated refolding of stretched titin immunoglobulin domains. Biophysical Journal. 81: 2268-77. PMID 11566797 DOI: 10.1016/S0006-3495(01)75874-2  0.521
2001 Zhu F, Tajkhorshid E, Schulten K. Molecular dynamics study of aquaporin-1 water channel in a lipid bilayer. Febs Letters. 504: 212-8. PMID 11532456 DOI: 10.1016/S0014-5793(01)02749-1  0.653
2001 Isralewitz B, Baudry J, Gullingsrud J, Kosztin D, Schulten K. Steered molecular dynamics investigations of protein function. Journal of Molecular Graphics & Modelling. 19: 13-25. PMID 11381523 DOI: 10.1016/S1093-3263(00)00133-9  0.813
2001 Gullingsrud J, Kosztin D, Schulten K. Structural determinants of MscL gating studied by molecular dynamics simulations Biophysical Journal. 80: 2074-2081. PMID 11325711 DOI: 10.1016/S0006-3495(01)76181-4  0.785
2001 Isralewitz B, Gao M, Schulten K. Steered molecular dynamics and mechanical functions of proteins. Current Opinion in Structural Biology. 11: 224-30. PMID 11297932 DOI: 10.1016/S0959-440X(00)00194-9  0.809
2001 Hayashi S, Tajkhorshid E, Pebay-Peyroula E, Royant A, Landau EM, Navarro J, Schulten K. Structural determinants of spectral tuning in retinal proteins - Bacteriorhodopsin vs sensory rhodopsin II Journal of Physical Chemistry B. 105: 10124-10131. DOI: 10.1021/Jp011362B  0.511
2001 Ritz T, Park S, Schulten K. Kinetics of excitation migration and trapping in the photosynthetic unit of purple bacteria Journal of Physical Chemistry B. 105: 8259-8267. DOI: 10.1021/Jp011032R  0.74
2001 Baudry J, Tajkhorshid E, Molnar F, Phillips J, Schulten K. Molecular Dynamics Study of Bacteriorhodopsin and the Purple Membrane The Journal of Physical Chemistry B. 105: 905-918. DOI: 10.1021/Jp000898E  0.732
2001 Ritz T, Schulten K. Physik der Photosynthese: Wie Bakterien die Quantenphysik ausnutzen, um effizient Photosynthese zu betreiben Physikalische BläTter. 57: 49-53. DOI: 10.1002/Phbl.20010570212  0.614
2000 Ritz T, Damjanović A, Schulten K, Zhang JP, Koyama Y. Efficient light harvesting through carotenoids. Photosynthesis Research. 66: 125-44. PMID 16228415 DOI: 10.1023/A:1010750332320  0.703
2000 Damjanović A, Ritz T, Schulten K. Excitation transfer in the peridinin-chlorophyll-protein of Amphidinium carterae. Biophysical Journal. 79: 1695-705. PMID 11023878 DOI: 10.1016/S0006-3495(00)76422-8  0.734
2000 Lu H, Krammer A, Isralewitz B, Vogel V, Schulten K. Computer modeling of force-induced titin domain unfolding. Advances in Experimental Medicine and Biology. 481: 143-60; discussion 1. PMID 10987071 DOI: 10.1007/978-1-4615-4267-4_9  0.783
2000 Lu H, Schulten K. The key event in force-induced unfolding of Titin's immunoglobulin domains. Biophysical Journal. 79: 51-65. PMID 10866937 DOI: 10.1016/S0006-3495(00)76273-4  0.336
2000 Ritz T, Adem S, Schulten K. A model for photoreceptor-based magnetoreception in birds Biophysical Journal. 78: 707-718. PMID 10653784 DOI: 10.1016/S0006-3495(00)76629-X  0.64
2000 Tajkhorshid E, Baudry J, Schulten K, Suhai S. Molecular dynamics study of the nature and origin of retinal's twisted structure in bacteriorhodopsin. Biophysical Journal. 78: 683-93. PMID 10653781 DOI: 10.1016/S0006-3495(00)76626-4  0.71
2000 Balaeff A, Mahadevan L, Shi G, Schulten K. Elastic Rod Model of DNA Loops Biochemical Society Transactions. 28: A446-A446. DOI: 10.1042/Bst028A446  0.698
2000 Schulten K. Observation and simulation to study mechanical properties of proteins Journal of Molecular Graphics and Modelling. 18: 555. DOI: 10.1016/S1093-3263(00)80129-1  0.352
2000 Damjanovi A, Ritz T, Schulten K. Excitation energy trapping by the reaction center of Rhodobacter Sphaeroides International Journal of Quantum Chemistry. 77: 139-151. DOI: 10.1002/(Sici)1097-461X(2000)77:1<139::Aid-Qua13>3.0.Co;2-S  0.653
1999 Marszalek PE, Lu H, Li H, Carrion-Vazquez M, Oberhauser AF, Schulten K, Fernandez JM. Mechanical unfolding intermediates in titin modules Nature. 402: 100-103. PMID 10573426 DOI: 10.1038/47083  0.368
1999 Izrailev S, Crofts AR, Berry EA, Schulten K. Steered molecular dynamics simulation of the Rieske subunit motion in the cytochrome bc(1) complex. Biophysical Journal. 77: 1753-68. PMID 10512801 DOI: 10.1016/S0006-3495(99)77022-0  0.411
1999 Kosztin D, Gumport RI, Schulten K. Probing the role of structural water in a duplex oligodeoxyribonucleotide containing a water-mimicking base analog. Nucleic Acids Research. 27: 3550-6. PMID 10446246 DOI: 10.1093/Nar/27.17.3550  0.335
1999 Lu H, Schulten K. Steered molecular dynamics simulations of force-induced protein domain unfolding. Proteins. 35: 453-63. PMID 10382673 DOI: 10.1002/(Sici)1097-0134(19990601)35:4<453::Aid-Prot9>3.0.Co;2-M  0.36
1999 Krammer A, Lu H, Isralewitz B, Schulten K, Vogel V. Forced unfolding of the fibronectin type III module reveals a tensile molecular recognition switch. Proceedings of the National Academy of Sciences of the United States of America. 96: 1351-6. PMID 9990027 DOI: 10.1073/Pnas.96.4.1351  0.778
1999 Balaeff A, Mahadevan L, Schulten K. Elastic Rod Model of a DNA Loop in theLacOperon Physical Review Letters. 83: 4900-4903. DOI: 10.1103/Physrevlett.83.4900  0.708
1999 Damjanović A, Ritz T, Schulten K. Energy transfer between carotenoids and bacteriochlorophylls in light-harvesting complex II of purple bacteria Physical Review E. 59: 3293-3311. DOI: 10.1103/Physreve.59.3293  0.715
1999 Manoj N, Srinivas VR, Surolia A, Vijayan M, Suguna K, Ravishankar R, Schwarzenbacher R, Zeth K, Diederichs, Kostner GM, Gries A, Laggner P, Prassl R, Madhusudan, Akamine P, ... ... Schulten K, et al. Contributory presentations/posters Journal of Biosciences. 24: 33-198. DOI: 10.1007/Bf02989373  0.734
1999 Gullingsrud JR, Braun R, Schulten K. Reconstructing Potentials of Mean Force through Time Series Analysis of Steered Molecular Dynamics Simulations Journal of Computational Physics. 151: 190-211. DOI: 10.1006/Jcph.1999.6218  0.812
1999 Kalé L, Skeel R, Bhandarkar M, Brunner R, Gursoy A, Krawetz N, Phillips J, Shinozaki A, Varadarajan K, Schulten K. NAMD2: Greater Scalability for Parallel Molecular Dynamics Journal of Computational Physics. 151: 283-312. DOI: 10.1006/Jcph.1999.6201  0.317
1999 Schlick T, Skeel RD, Brunger AT, Kalé LV, Board JA, Hermans J, Schulten K. Algorithmic Challenges in Computational Molecular Biophysics Journal of Computational Physics. 151: 9-48. DOI: 10.1006/Jcph.1998.6182  0.657
1998 Ben-Nun M, Molnar F, Lu H, Phillips JC, Martínez TJ, Schulten K. Quantum dynamics of the femtosecond photoisomerization of retinal in bacteriorhodopsin. Faraday Discussions. 447-62; discussion 4. PMID 10822594 DOI: 10.1039/A801310A  0.327
1998 Wriggers W, Milligan RA, Schulten K, McCammon JA. Self-organizing neural networks bridge the biomolecular resolution gap Journal of Molecular Biology. 284: 1247-1254. PMID 9878345 DOI: 10.1006/Jmbi.1998.2232  0.463
1998 Humphrey W, Lu H, Logunov I, Werner HJ, Schulten K. Three electronic state model of the primary phototransformation of bacteriorhodopsin. Biophysical Journal. 75: 1689-99. PMID 9746511 DOI: 10.1016/S0006-3495(98)77611-8  0.309
1998 Lu H, Isralewitz B, Krammer A, Vogel V, Schulten K. Unfolding of titin immunoglobulin domains by steered molecular dynamics simulation. Biophysical Journal. 75: 662-71. PMID 9675168 DOI: 10.1016/S0006-3495(98)77556-3  0.792
1998 Wriggers W, Schulten K. Nucleotide-dependent movements of the kinesin motor domain predicted by simulated annealing Biophysical Journal. 75: 646-661. PMID 9675167 DOI: 10.1016/S0006-3495(98)77555-1  0.309
1998 Bailey MJ, Schulten K, Johnson JE. The use of solid physical models for the study of macromolecular assembly Current Opinion in Structural Biology. 8: 202-208. PMID 9631294 DOI: 10.1016/S0959-440X(98)80039-0  0.314
1998 Hu X, Damjanović A, Ritz T, Schulten K. Architecture and mechanism of the light-harvesting apparatus of purple bacteria. Proceedings of the National Academy of Sciences of the United States of America. 95: 5935-41. PMID 9600895 DOI: 10.1073/Pnas.95.11.5935  0.739
1998 Wriggers W, Mehler E, Pitici F, Weinstein H, Schulten K. Structure and dynamics of calmodulin in solution Biophysical Journal. 74: 1622-1639. PMID 9545028 DOI: 10.1016/S0006-3495(98)77876-2  0.38
1998 Balaeff A, Churchill MEA, Schulten K. Structure prediction of a complex between the chromosomal protein HMG-D and DNA Proteins: Structure, Function and Genetics. 30: 113-135. PMID 9489920 DOI: 10.1002/(Sici)1097-0134(19980201)30:2<113::Aid-Prot2>3.0.Co;2-O  0.744
1998 Hofacker I, Schulten K. Oxygen and proton pathways in cytochrome c oxidase. Proteins. 30: 100-7. PMID 9443344 DOI: 10.1002/(Sici)1097-0134(199801)30:1<100::Aid-Prot9>3.0.Co;2-S  0.353
1998 Ritz T, Hu X, Damjanović A, Schulten K. Excitons and excitation transfer in the photosynthetic unit of purple bacteria Journal of Luminescence. 310-321. DOI: 10.1016/S0022-2313(97)00286-X  0.726
1997 Isralewitz B, Izrailev S, Schulten K. Binding pathway of retinal to bacterio-opsin: a prediction by molecular dynamics simulations. Biophysical Journal. 73: 2972-9. PMID 9414212 DOI: 10.1016/S0006-3495(97)78326-7  0.789
1997 Phillips JC, Wriggers W, Li Z, Jonas A, Schulten K. Predicting the structure of apolipoprotein A-I in reconstituted high-density lipoprotein disks. Biophysical Journal. 73: 2337-46. PMID 9370429 DOI: 10.1016/S0006-3495(97)78264-X  0.34
1997 Wriggers W, Schulten K. Protein domain movements: Detection of rigid domains and visualization of hinges in comparisons of atomic coordinates Proteins: Structure, Function and Genetics. 29: 1-14. PMID 9294863 DOI: 10.1002/(Sici)1097-0134(199709)29:1<1::Aid-Prot1>3.0.Co;2-J  0.315
1997 Balsera M, Stepaniants S, Izrailev S, Oono Y, Schulten K. Reconstructing potential energy functions from simulated force-induced unbinding processes Biophysical Journal. 73: 1281-1287. PMID 9284296 DOI: 10.1016/S0006-3495(97)78161-X  0.384
1997 Wriggers W, Schulten K. Stability and dynamics of G-actin: Back-door water diffusion and behavior of a subdomain 3/4 loop Biophysical Journal. 73: 624-639. PMID 9251782 DOI: 10.1016/S0006-3495(97)78098-6  0.355
1997 Kosztin D, Bishop TC, Schulten K. Binding of the estrogen receptor to DNA. The role of waters. Biophysical Journal. 73: 557-70. PMID 9251777 DOI: 10.1016/S0006-3495(97)78093-7  0.328
1997 Humphrey W, Bamberg E, Schulten K. Photoproducts of bacteriorhodopsin mutants: A molecular dynamics study Biophysical Journal. 72: 1347-1356. PMID 9138580 DOI: 10.1016/S0006-3495(97)78781-2  0.314
1997 Bishop TC, Kosztin D, Schulten K. How hormone receptor-DNA binding affects nucleosomal DNA: the role of symmetry. Biophysical Journal. 72: 2056-67. PMID 9129808 DOI: 10.1016/S0006-3495(97)78849-0  0.334
1997 Izrailev S, Stepaniants S, Balsera M, Oono Y, Schulten K. Molecular dynamics study of unbinding of the avidin-biotin complex Biophysical Journal. 72: 1568-1581. PMID 9083662 DOI: 10.1016/S0006-3495(97)78804-0  0.374
1997 Hu X, Ritz T, Damjanović A, Schulten K. Pigment Organization and Transfer of Electronic Excitation in the Photosynthetic Unit of Purple Bacteria The Journal of Physical Chemistry B. 101: 3854-3871. DOI: 10.1021/Jp963777G  0.658
1997 Stepaniants S, Schulten K, Izrailev S. Extraction of Lipids from Phospholipid Membranes by Steered Molecular Dynamics Journal of Molecular Modeling. 3: 473-475. DOI: 10.1007/S008940050065  0.323
1996 Xu D, Martin C, Schulten K. Molecular dynamics study of early picosecond events in the bacteriorhodopsin photocycle: dielectric response, vibrational cooling and the J, K intermediates. Biophysical Journal. 70: 453-60. PMID 8770221 DOI: 10.1016/S0006-3495(96)79588-7  0.341
1996 Humphrey W, Dalke A, Schulten K. VMD: visual molecular dynamics. Journal of Molecular Graphics. 14: 33-8, 27-8. PMID 8744570 DOI: 10.1016/0263-7855(96)00018-5  0.351
1996 Koepke J, Hu X, Muenke C, Schulten K, Michel H. The crystal structure of the light-harvesting complex II (B800-850) from Rhodospirillum molischianum. Structure (London, England : 1993). 4: 581-97. PMID 8736556 DOI: 10.1016/S0969-2126(96)00063-9  0.313
1996 Zhou F, Schulten K. Molecular dynamics study of phospholipase A2 on a membrane surface. Proteins. 25: 12-27. PMID 8727316 DOI: 10.1002/(Sici)1097-0134(199605)25:1<12::Aid-Prot2>3.0.Co;2-M  0.342
1996 Hu X, Xu D, Hamer K, Schulten K, Koepke J, Michel H. Predicting the structure of the light-harvesting complex II of Rhodospirillum molischianum. Protein Science : a Publication of the Protein Society. 4: 1670-82. PMID 8528066 DOI: 10.1002/Pro.5560040903  0.327
1996 Balsera MA, Wriggers W, Oono Y, Schulten K. Principal Component Analysis and Long Time Protein Dynamics The Journal of Physical Chemistry. 100: 2567-2572. DOI: 10.1021/Jp9536920  0.306
1996 Logunov I, Schulten K. Quantum Chemistry:  Molecular Dynamics Study of the Dark-Adaptation Process in Bacteriorhodopsin Journal of the American Chemical Society. 118: 9727-9735. DOI: 10.1021/Ja953091M  0.329
1995 Xu D, Sheves M, Schulten K. Molecular dynamics study of the M412 intermediate of bacteriorhodopsin Biophysical Journal. 69: 2745-2760. PMID 8599681 DOI: 10.1016/S0006-3495(95)80146-3  0.4
1995 Logunov I, Humphrey W, Schulten K, Sheves M. Molecular dynamics study of the 13-cis form (bR548) of bacteriorhodopsin and its photocycle Biophysical Journal. 68: 1270-1282. PMID 7787017 DOI: 10.1016/S0006-3495(95)80301-2  0.341
1995 Xu D, Schulten K, Becker OM, Karplus M. Temperature quench echoes in proteins The Journal of Chemical Physics. 103: 3112-3123. DOI: 10.1063/1.470270  0.588
1995 Humphrey W, Xu D, Sheves M, Schulten K. Molecular Dynamics Study of the Early Intermediates in the Bacteriorhodopsin Photocycle The Journal of Physical Chemistry. 99: 14549-14560. DOI: 10.1021/J100039A050  0.361
1995 Sheng Q, Schulten K, Pidgeon C. Molecular Dynamic Simulation of Immobilized Artificial Membranes The Journal of Physical Chemistry. 99: 11018-11027. DOI: 10.1021/J100027A050  0.375
1995 Nelson M, Humphrey W, Kufrin R, Gursoy A, Dalke A, Kale L, Skeel R, Schulten K. MDScope — a visual computing environment for structural biology Computer Physics Communications. 91: 111-133. DOI: 10.1016/0010-4655(95)00045-H  0.309
1994 Humphrey W, Logunov I, Schulten K, Sheves M. Molecular dynamics study of bacteriorhodopsin and artificial pigments. Biochemistry. 33: 3668-78. PMID 8142365 DOI: 10.1021/Bi00178A025  0.362
1994 Martinetz T, Schulten K. Topology representing networks Neural Networks. 7: 507-522. DOI: 10.1016/0893-6080(94)90109-0  0.557
1993 Martinetz TM, Berkovich SG, Schulten KJ. ;Neural-gas' network for vector quantization and its application to time-series prediction. Ieee Transactions On Neural Networks / a Publication of the Ieee Neural Networks Council. 4: 558-69. PMID 18267757 DOI: 10.1109/72.238311  0.515
1993 Zhou F, Windemuth A, Schulten K. Molecular dynamics study of the proton pump cycle of bacteriorhodopsin. Biochemistry. 32: 2291-306. PMID 8443172 DOI: 10.1021/Bi00060A022  0.343
1993 Martinetz T, Schulten K. A neural network with hebbian-like adaptation rules learning visuomotor coordination of a PUMA robot Ieee International Conference On Neural Networks - Conference Proceedings. 1993: 820-822. DOI: 10.1109/ICNN.1993.298661  0.47
1993 Heller H, Schaefer M, Schulten K. Molecular dynamics simulation of a bilayer of 200 lipids in the gel and in the liquid crystal phase The Journal of Physical Chemistry. 97: 8343-8360. DOI: 10.1021/J100133A034  0.365
1993 Martinetz T, Schulten K. A neural network for robot control: Cooperation between neural units as a requirement for learning Computers and Electrical Engineering. 19: 315-332. DOI: 10.1016/0045-7906(93)90053-T  0.536
1992 Treutlein H, Schulten K, Brünger AT, Karplus M, Deisenhofer J, Michel H. Chromophore-protein interactions and the function of the photosynthetic reaction center: a molecular dynamics study. Proceedings of the National Academy of Sciences of the United States of America. 89: 75-9. PMID 1729721 DOI: 10.1073/Pnas.89.1.75  0.605
1992 Shifman MA, Windemuth A, Schulten K, Miller PL. Molecular dynamics simulation on a network of workstations using a machine-independent parallel programming language Computers and Biomedical Research. 25: 168-180. PMID 1582193 DOI: 10.1016/0010-4809(92)90019-7  0.352
1992 Board JA, Causey JW, Leathrum JF, Windemuth A, Schulten K. Accelerated molecular dynamics simulation with the parallel fast multipole algorithm Chemical Physics Letters. 198: 89-94. DOI: 10.1016/0009-2614(92)90053-P  0.396
1991 Boehncke K, Nonella M, Schulten K, Wang AH. Molecular dynamics investigation of the interaction between DNA and distamycin. Biochemistry. 30: 5465-75. PMID 2036415 DOI: 10.1021/Bi00236A020  0.358
1991 Grubmüller H, Heller H, Windemuth A, Schulten K. Generalized Verlet Algorithm for Efficient Molecular Dynamics Simulations with Long-range Interactions Molecular Simulation. 6: 121-142. DOI: 10.1080/08927029108022142  0.562
1990 Martinetz TM, Ritter HJ, Schulten KJ. Three-dimensional neural net for learning visuomotor coordination of a robot arm. Ieee Transactions On Neural Networks / a Publication of the Ieee Neural Networks Council. 1: 131-6. PMID 18282830 DOI: 10.1109/72.80212  0.635
1990 Obermayer K, Ritter H, Schulten K. A principle for the formation of the spatial structure of cortical feature maps. Proceedings of the National Academy of Sciences of the United States of America. 87: 8345-9. PMID 2236045 DOI: 10.1073/Pnas.87.21.8345  0.531
1990 Heller H, Grubmüller H, Schulten K. Molecular dynamics simulation on a parallel computer. Molecular Simulation. 5: 133-165. DOI: 10.1080/08927029008022127  0.572
1990 Obermayer K, Ritter H, Schulten K. Large-scale simulations of self-organizing neural networks on parallel computers: application to biological modelling Parallel Computing. 14: 381-404. DOI: 10.1016/0167-8191(90)90088-Q  0.498
1989 Ritter HJ, Martinetz TM, Schulten KJ. Topology-conserving maps for learning visuo-motor-coordination Neural Networks. 2: 159-168. DOI: 10.1016/0893-6080(89)90001-4  0.628
1988 Ritter H, Schulten K. Topology-conserving maps for motor control Neural Networks. 1: 357. DOI: 10.1016/0893-6080(88)90385-1  0.508
1988 Ritter H, Schulten K. Convergence properties of Kohonen's topology conserving maps: fluctuations, stability, and dimension selection Biological Cybernetics. 60. DOI: 10.1007/Bf00205972  0.53
1987 Nadler W, Brünger AT, Schulten K, Karplus M. Molecular and stochastic dynamics of proteins. Proceedings of the National Academy of Sciences of the United States of America. 84: 7933-7. PMID 3479772 DOI: 10.1073/Pnas.84.22.7933  0.596
1987 Sharp K, Fine R, Schulten K, Honig B. Brownian dynamics simulation of diffusion to irregular bodies The Journal of Physical Chemistry. 91: 3624-3631. DOI: 10.1021/J100297A032  0.513
1986 Schulten Z, Schulten K. Proton conduction through proteins: an overview of theoretical principles and applications. Methods in Enzymology. 127: 419-38. PMID 3016464 DOI: 10.1016/0076-6879(86)27033-0  0.349
1986 Ritter H, Schulten K. On the stationary state of Kohonen's self-organizing sensory mapping Biological Cybernetics. 54: 99-106. DOI: 10.1007/Bf00320480  0.518
1986 Oesterhelt D, Hegemann P, Tavan P, Schulten K. Trans-cis isomerization of retinal and a mechanism for ion translocation in halorhodopsin European Biophysics Journal. 14: 123-129. DOI: 10.1007/Bf00263069  0.452
1984 Nadler W, Schulten K. Theory of Mössbauer spectra of proteins fluctuating between conformational substates. Proceedings of the National Academy of Sciences of the United States of America. 81: 5719-23. PMID 6592583 DOI: 10.1073/Pnas.81.18.5719  0.309
1983 Brünger A, Schulten Z, Schulten K. A Network Thermodynamic Investigation of Stationary and Non-Stationary Proton Transport Through Proteins Zeitschrift FüR Physikalische Chemie. 136: 1-63. DOI: 10.1524/Zpch.1983.136.136.001  0.635
1981 Peters R, Brünger A, Schulten K. Continuous fluorescence microphotolysis: A sensitive method for study of diffusion processes in single cells. Proceedings of the National Academy of Sciences of the United States of America. 78: 962-6. PMID 16592981 DOI: 10.1073/Pnas.78.2.962  0.631
1980 Dinur U, Honig B, Schulten K. On the nature of excited electronic states in cyanine dyes: implications for visual pigment spectra Chemical Physics Letters. 72: 493-497. DOI: 10.1016/0009-2614(80)80339-3  0.404
1980 Schulten K, Dinur U, Honig B. The spectra of carbonium ions, cyanine dyes, and protonated Schiff base polyenes The Journal of Chemical Physics. 73: 3927-3935. DOI: 10.1002/Chin.198105044  0.447
1978 Schulten K, Wolynes PG. Semiclassical description of electron spin motion in radicals including the effect of electron hopping The Journal of Chemical Physics. 68: 3292-3297. DOI: 10.1063/1.436135  0.433
1978 Ohmine I, Karplus M, Schulten K. Renormalized configuration interaction method for electron correlation in the excited states of polyenes The Journal of Chemical Physics. 68: 2298-2318. DOI: 10.1063/1.436000  0.469
1976 Schulten K, Gordon RG. Quantum theory of angular momentum coupling in reactive collisions The Journal of Chemical Physics. 64: 2918-2938. DOI: 10.1063/1.432553  0.485
1976 Schulten K, Ohmine I, Karplus M. Correlation effects in the spectra of polyenes The Journal of Chemical Physics. 64: 4422-4441. DOI: 10.1063/1.432121  0.528
1976 Schulten K, Gordon RG. Recursive evaluation of 3j and 6j coefficients Computer Physics Communications. 11: 269-278. DOI: 10.1016/0010-4655(76)90058-8  0.426
1975 Schulten K, Gordon RG. Semiclassical approximations to 3j‐ and 6j‐coefficients for quantum‐mechanical coupling of angular momenta Journal of Mathematical Physics. 16: 1971-1988. DOI: 10.1063/1.522427  0.454
1975 Schulten K, Gordon RG. Exact recursive evaluation of 3j‐ and 6j‐coefficients for quantum‐mechanical coupling of angular momenta Journal of Mathematical Physics. 16: 1961-1970. DOI: 10.1063/1.522426  0.457
1975 Birge RR, Schulten K, Karplus M. Possible influence of a low-lying “covalent” excited state on the absorption spectrum and photoisomerization of 11-cis retinal Chemical Physics Letters. 31: 451-454. DOI: 10.1016/0009-2614(75)85062-7  0.607
1972 Schulten K, Karplus M. On the origin of a low-lying forbidden transition in polyenes and related molecules Chemical Physics Letters. 14: 305-309. DOI: 10.1016/0009-2614(72)80120-9  0.482
Show low-probability matches.