Gregory A. Voth - Publications

Affiliations: 
University of Chicago, Chicago, IL 
Area:
theoretical and computer simulation studies of biomolecular and liquid state phenomena
Website:
http://chemistry.uchicago.edu/faculty/faculty/person/member/gregory-a-voth.html

302 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
2019 Yue Z, Li C, Voth GA, Swanson JMJ. Dynamic Protonation Dramatically Affects the Membrane Permeability of Drug-like Molecules. Journal of the American Chemical Society. PMID 31382734 DOI: 10.1021/jacs.9b04387  1
2019 Jarin Z, Tsai FC, Davtyan A, Pak AJ, Bassereau P, Voth GA. Unusual Organization of I-BAR Proteins on Tubular and Vesicular Membranes. Biophysical Journal. PMID 31349990 DOI: 10.1016/j.bpj.2019.06.025  0.52
2019 Freedman SL, Suarez C, Winkelman JD, Kovar DR, Voth GA, Dinner AR, Hocky GM. Mechanical and kinetic factors drive sorting of F-actin cross-linkers on bundles. Proceedings of the National Academy of Sciences of the United States of America. PMID 31346091 DOI: 10.1073/pnas.1820814116  0.92
2019 Jin J, Pak AJ, Voth GA. Understanding Missing Entropy in Coarse-Grained Systems: Addressing Issues of Representability and Transferability. The Journal of Physical Chemistry Letters. PMID 31319036 DOI: 10.1021/acs.jpclett.9b01228  0.72
2019 Schramm AC, Hocky GM, Voth GA, Martiel JL, De La Cruz EM. Plastic Deformation and Fragmentation of Strained Actin Filaments. Biophysical Journal. PMID 31301801 DOI: 10.1016/j.bpj.2019.06.018  0.92
2019 Watkins LC, Liang R, Swanson JMJ, DeGrado WF, Voth GA. Proton Induced Conformational and Hydration Dynamics in the Influenza A M2 Channel. Journal of the American Chemical Society. PMID 31264413 DOI: 10.1021/jacs.9b05136  1
2019 Ryu WH, Han Y, Voth GA. Coarse-graining of many-body path integrals: Theory and numerical approximations. The Journal of Chemical Physics. 150: 244103. PMID 31255057 DOI: 10.1063/1.5097141  0.84
2019 Pak AJ, Grime JMA, Yu A, Voth GA. Off-Pathway Assembly: A Broad-Spectrum Mechanism of Action for Drugs That Undermine Controlled HIV-1 Viral Capsid Formation. Journal of the American Chemical Society. PMID 31244184 DOI: 10.1021/jacs.9b01413  0.36
2019 Jin J, Han Y, Voth GA. Coarse-graining involving virtual sites: Centers of symmetry coarse-graining. The Journal of Chemical Physics. 150: 154103. PMID 31005091 DOI: 10.1063/1.5067274  0.84
2019 Sharp ME, Vázquez FX, Wagner JW, Dannenhoffer-Lafage T, Voth GA. Multi-Configurational Coarse-Grained Molecular Dynamics. Journal of Chemical Theory and Computation. PMID 30897328 DOI: 10.1021/acs.jctc.8b01133  0.76
2019 Bidone TC, Polley A, Jin J, Driscoll T, Iwamoto DV, Calderwood DA, Schwartz MA, Voth GA. Coarse-Grained Simulation of Full-Length Integrin Activation. Biophysical Journal. PMID 30851876 DOI: 10.1016/j.bpj.2019.02.011  0.72
2019 Pak AJ, Dannenhoffer-Lafage T, Madsen JJ, Voth GA. Systematic Coarse-Grained Lipid Force-Fields with Semi-Explicit Solvation via Virtual Sites. Journal of Chemical Theory and Computation. PMID 30702887 DOI: 10.1021/acs.jctc.8b01033  0.84
2019 Harker AJ, Katkar HH, Bidone TC, Aydin F, Voth GA, Applewhite DA, Kovar DR. Ena/VASP processive elongation is modulated by avidity on actin filaments bundled by the filopodia crosslinker fascin. Molecular Biology of the Cell. mbcE18080500. PMID 30601697 DOI: 10.1091/mbc.E18-08-0500  0.64
2018 Voth GA, Yeager M. Editorial overview: COSB biophysical and computational methods. Current Opinion in Structural Biology. 52: vi-vii. PMID 30554602 DOI: 10.1016/j.sbi.2018.11.011  0.4
2018 Pak AJ, Voth GA. Advances in coarse-grained modeling of macromolecular complexes. Current Opinion in Structural Biology. 52: 119-126. PMID 30508766 DOI: 10.1016/j.sbi.2018.11.005  0.36
2018 Wang Z, Swanson JMJ, Voth GA. Modulating the Chemical Transport Properties of a Transmembrane Antiporter via Alternative Anion Flux. Journal of the American Chemical Society. PMID 30421606 DOI: 10.1021/jacs.8b07614  1
2018 Aydin F, Katkar HH, Voth GA. Multiscale simulation of actin filaments and actin-associated proteins. Biophysical Reviews. PMID 30382557 DOI: 10.1007/s12551-018-0474-8  0.44
2018 Jin J, Han Y, Voth GA. Ultra-Coarse-Grained Liquid State Models with Implicit Hydrogen Bonding. Journal of Chemical Theory and Computation. PMID 30354110 DOI: 10.1021/acs.jctc.8b00812  0.84
2018 Katkar HH, Davtyan A, Durumeric AEP, Hocky GM, Schramm AC, De La Cruz EM, Voth GA. Insights into the Cooperative Nature of ATP Hydrolysis in Actin Filaments. Biophysical Journal. PMID 30249402 DOI: 10.1016/j.bpj.2018.08.034  0.92
2018 Madsen JJ, Grime JMA, Rossman JS, Voth GA. Entropic forces drive clustering and spatial localization of influenza A M2 during viral budding. Proceedings of the National Academy of Sciences of the United States of America. PMID 30150411 DOI: 10.1073/pnas.1805443115  0.84
2018 Sun R, Han Y, Swanson JMJ, Tan JS, Rose JP, Voth GA. Molecular transport through membranes: Accurate permeability coefficients from multidimensional potentials of mean force and local diffusion constants. The Journal of Chemical Physics. 149: 072310. PMID 30134730 DOI: 10.1063/1.5027004  1
2018 Han Y, Dama JF, Voth GA. Mesoscopic coarse-grained representations of fluids rigorously derived from atomistic models. The Journal of Chemical Physics. 149: 044104. PMID 30068206 DOI: 10.1063/1.5039738  0.84
2018 Han Y, Jin J, Wagner JW, Voth GA. Quantum theory of multiscale coarse-graining. The Journal of Chemical Physics. 148: 102335. PMID 29544317 DOI: 10.1063/1.5010270  0.84
2018 Dama JF, Jin J, Voth GA. Correction to The Theory of Ultra-Coarse-Graining. 3. Coarse-Grained Sites with Rapid Local Equilibrium of Internal States. Journal of Chemical Theory and Computation. PMID 29509418 DOI: 10.1021/acs.jctc.8b00178  0.8
2018 Jin J, Voth GA. Ultra-Coarse-Grained Models Allow for an Accurate and Transferable Treatment of Interfacial Systems. Journal of Chemical Theory and Computation. PMID 29481754 DOI: 10.1021/acs.jctc.7b01173  0.72
2018 Mayes HB, Lee S, White AD, Voth GA, Swanson JMJ. Multiscale kinetic modeling reveals ensemble of Cl-/H+ exchange pathways in ClC-ec1 antiporter. Journal of the American Chemical Society. PMID 29332400 DOI: 10.1021/jacs.7b11463  1
2018 Sinitskiy AV, Voth GA. Quantum mechanics/coarse-grained molecular mechanics (QM/CG-MM). The Journal of Chemical Physics. 148: 014102. PMID 29306280 DOI: 10.1063/1.5006810  1
2017 Parker JL, Li C, Brinth A, Wang Z, Vogeley L, Solcan N, Ledderboge-Vucinic G, Swanson JMJ, Caffrey M, Voth GA, Newstead S. Proton movement and coupling in the POT family of peptide transporters. Proceedings of the National Academy of Sciences of the United States of America. 114: 13182-13187. PMID 29180426 DOI: 10.1073/pnas.1710727114  1
2017 Pak AJ, Grime JMA, Sengupta P, Chen AK, Durumeric AEP, Srivastava A, Yeager M, Briggs JAG, Lippincott-Schwartz J, Voth GA. Immature HIV-1 lattice assembly dynamics are regulated by scaffolding from nucleic acid and the plasma membrane. Proceedings of the National Academy of Sciences of the United States of America. PMID 29114055 DOI: 10.1073/pnas.1706600114  0.44
2017 Chen C, Arntsen C, Voth GA. Development of reactive force fields using ab initio molecular dynamics simulation minimally biased to experimental data. The Journal of Chemical Physics. 147: 161719. PMID 29096465 DOI: 10.1063/1.4985903  0.56
2017 Zimmermann D, Homa KE, Hocky GM, Pollard LW, De La Cruz EM, Voth GA, Trybus KM, Kovar DR. Mechanoregulated inhibition of formin facilitates contractile actomyosin ring assembly. Nature Communications. 8: 703. PMID 28951543 DOI: 10.1038/s41467-017-00445-3  0.92
2017 Elam WA, Cao W, Kang H, Huehn A, Hocky GM, Prochniewicz E, Schramm AC, Negrón K, Garcia J, Bonello TT, Gunning PW, Thomas DD, Voth GA, Sindelar CV, De La Cruz EM. Phosphomimetic S3D-Cofilin Binds But Only Weakly Severs Actin Filaments. The Journal of Biological Chemistry. PMID 28939776 DOI: 10.1074/jbc.M117.808378  0.92
2017 Arntsen C, Chen C, Voth GA. Reactive molecular dynamics models from ab initio molecular dynamics data using relative entropy minimization. Chemical Physics Letters. 683: 573-578. PMID 28845049 DOI: 10.1016/j.cplett.2017.04.064  0.56
2017 Hocky GM, Dannenhoffer-Lafage T, Voth GA. Coarse-grained Directed Simulation. Journal of Chemical Theory and Computation. PMID 28800392 DOI: 10.1021/acs.jctc.7b00690  0.92
2017 Wagner JW, Dannenhoffer-Lafage T, Jin J, Voth GA. Extending the range and physical accuracy of coarse-grained models: Order parameter dependent interactions. The Journal of Chemical Physics. 147: 044113. PMID 28764380 DOI: 10.1063/1.4995946  0.76
2017 Davtyan A, Simunovic M, Voth GA. The mesoscopic membrane with proteins (MesM-P) model. The Journal of Chemical Physics. 147: 044101. PMID 28764362 DOI: 10.1063/1.4993514  0.52
2017 Schramm AC, Hocky GM, Voth GA, Blanchoin L, Martiel JL, De La Cruz EM. Actin Filament Strain Promotes Severing and Cofilin Dissociation. Biophysical Journal. 112: 2624-2633. PMID 28636918 DOI: 10.1016/j.bpj.2017.05.016  0.92
2017 Liang R, Swanson JMJ, Wikström M, Voth GA. Understanding the essential proton-pumping kinetic gates and decoupling mutations in cytochrome c oxidase. Proceedings of the National Academy of Sciences of the United States of America. PMID 28536198 DOI: 10.1073/pnas.1703654114  1
2017 Jang S, Voth GA. Non-uniqueness of quantum transition state theory and general dividing surfaces in the path integral space. The Journal of Chemical Physics. 146: 174106. PMID 28477603 DOI: 10.1063/1.4982053  0.44
2017 Sun R, Sode O, Dama JF, Voth GA. Simulating Protein Mediated Hydrolysis of ATP and Other Nucleoside Triphosphates by Combining QM/MM Molecular Dynamics with Advances in Metadynamics. Journal of Chemical Theory and Computation. PMID 28345907 DOI: 10.1021/acs.jctc.7b00077  1
2017 Christensen JR, Hocky GM, Homa KE, Morganthaler AN, Hitchcock-DeGregori SE, Voth GA, Kovar DR. Competition between Tropomyosin, Fimbrin, and ADF/Cofilin drives their sorting to distinct actin filament networks. Elife. 6. PMID 28282023 DOI: 10.7554/eLife.23152  0.92
2017 White AD, Knight C, Hocky GM, Voth GA. Communication: Improved ab initio molecular dynamics by minimally biasing with experimental data. The Journal of Chemical Physics. 146: 041102. PMID 28147531 DOI: 10.1063/1.4974837  0.92
2017 Dama JF, Jin J, Voth GA. The Theory of Ultra-Coarse-Graining. 3. Coarse-grained Sites with Rapid Local Equilibrium of Internal States. Journal of Chemical Theory and Computation. PMID 28112956 DOI: 10.1021/acs.jctc.6b01081  0.8
2017 Madsen JJ, Sinitskiy AV, Li J, Voth GA. Highly Coarse-grained Representations of Transmembrane Proteins. Journal of Chemical Theory and Computation. PMID 28043122 DOI: 10.1021/acs.jctc.6b01076  1
2016 Davtyan A, Voth GA, Andersen HC. Dynamic force matching: Construction of dynamic coarse-grained models with realistic short time dynamics and accurate long time dynamics. The Journal of Chemical Physics. 145: 224107. PMID 27984910 DOI: 10.1063/1.4971430  0.52
2016 Liang R, Swanson JM, Madsen JJ, Hong M, DeGrado WF, Voth GA. Acid activation mechanism of the influenza A M2 proton channel. Proceedings of the National Academy of Sciences of the United States of America. PMID 27791184 DOI: 10.1073/pnas.1615471113  0.84
2016 Lee S, Mayes HB, Swanson JM, Voth GA. The Origin of Coupled Chloride and Proton Transport in a Cl-/H+ Antiporter. Journal of the American Chemical Society. PMID 27783900 DOI: 10.1021/jacs.6b06683  0.4
2016 Winkelman JD, Suarez C, Hocky GM, Harker AJ, Morganthaler AN, Christensen JR, Voth GA, Bartles JR, Kovar DR. Fascin- and α-Actinin-Bundled Networks Contain Intrinsic Structural Features that Drive Protein Sorting. Current Biology : Cb. PMID 27666967 DOI: 10.1016/j.cub.2016.07.080  0.92
2016 Sun R, Dama JF, Tan JS, Rose JP, Voth GA. Transition-Tempered Metadynamics is a Promising Tool for Studying the Permeation of Drug-like Molecules through Membranes. Journal of Chemical Theory and Computation. PMID 27598403 DOI: 10.1021/acs.jctc.6b00206  0.8
2016 Wagner JW, Dama JF, Durumeric AE, Voth GA. On the representability problem and the physical meaning of coarse-grained models. The Journal of Chemical Physics. 145: 044108. PMID 27475349 DOI: 10.1063/1.4959168  0.8
2016 Liang R, Swanson JM, Peng Y, Wikström M, Voth GA. Multiscale simulations reveal key features of the proton-pumping mechanism in cytochrome c oxidase. Proceedings of the National Academy of Sciences of the United States of America. PMID 27339133 DOI: 10.1073/pnas.1601982113  1
2016 Davtyan A, Simunovic M, Voth GA. Multiscale simulations of protein-facilitated membrane remodeling. Journal of Structural Biology. PMID 27327264 DOI: 10.1016/j.jsb.2016.06.012  0.52
2016 Grime JM, Dama JF, Ganser-Pornillos BK, Woodward CL, Jensen GJ, Yeager M, Voth GA. Coarse-grained simulation reveals key features of HIV-1 capsid self-assembly. Nature Communications. 7: 11568. PMID 27174390 DOI: 10.1038/ncomms11568  1
2016 Hocky GM, Baker JL, Bradley MJ, Sinitskiy AV, De La Cruz EM, Voth GA. Cations Stiffen Actin Filaments by Adhering a Key Structural Element to Adjacent Subunits. The Journal of Physical Chemistry. B. PMID 27146246 DOI: 10.1021/acs.jpcb.6b02741  1
2016 Li Y, Christensen JR, Homa KE, Hocky GM, Fok A, Sees JA, Voth GA, Kovar DR. The F-actin bundler α-actinin Ain1 is tailored for ring assembly and constriction during cytokinesis in fission yeast. Molecular Biology of the Cell. PMID 27075176 DOI: 10.1091/mbc.E16-01-0010  0.92
2016 Taraphder S, Maupin CM, Swanson JM, Voth GA. Coupling Protein Dynamics with Proton Transport in Human Carbonic Anhydrase II. The Journal of Physical Chemistry. B. PMID 27063577 DOI: 10.1021/acs.jpcb.6b02166  1
2016 Dannenhoffer-Lafage T, White AD, Voth GA. A Direct Method for Incorporating Experimental Data into Multiscale Coarse-grained Models. Journal of Chemical Theory and Computation. PMID 27045328 DOI: 10.1021/acs.jctc.6b00043  0.92
2016 Lee S, Swanson JM, Voth GA. Multiscale Simulations Reveal Key Aspects of the Proton Transport Mechanism in the ClC-ec1 Antiporter. Biophysical Journal. 110: 1334-1345. PMID 27028643 DOI: 10.1016/j.bpj.2016.02.014  1
2016 Jang S, Voth GA. Can quantum transition state theory be defined as an exact t = 0+ limit? The Journal of Chemical Physics. 144: 084110. PMID 26931684 DOI: 10.1063/1.4942482  1
2016 Lee S, Liang R, Voth GA, Swanson JM. Computationally Efficient Multiscale Reactive Molecular Dynamics to Describe Amino Acid Deprotonation in Proteins. Journal of Chemical Theory and Computation. PMID 26734942 DOI: 10.1021/acs.jctc.5b01109  1
2016 Savage J, Voth GA. Proton Solvation and Transport in Realistic Proton Exchange Membrane Morphologies Journal of Physical Chemistry C. 120: 3176-3186. DOI: 10.1021/acs.jpcc.5b11168  1
2015 Cao Z, Voth GA. The multiscale coarse-graining method. XI. Accurate interactions based on the centers of charge of coarse-grained sites. The Journal of Chemical Physics. 143: 243116. PMID 26723601 DOI: 10.1063/1.4933249  0.8
2015 Chen C, Tse YS, Lindberg GE, Knight C, Voth GA. Hydroxide Solvation and Transport in Anion Exchange Membranes. Journal of the American Chemical Society. PMID 26716727 DOI: 10.1021/jacs.5b11951  1
2015 Dama JF, Hocky GM, Sun R, Voth GA. Exploring Valleys without Climbing Every Peak: More Efficient and Forgiving Metabasin Metadynamics via Robust On-the-Fly Bias Domain Restriction. Journal of Chemical Theory and Computation. PMID 26587809 DOI: 10.1021/acs.jctc.5b00907  1
2015 Biswas R, Tse YS, Tokmakoff A, Voth GA. Role of Pre-Solvation and Anharmonicity in Aqueous Phase Hydrated Proton Solvation and Transport. The Journal of Physical Chemistry. B. PMID 26575795 DOI: 10.1021/acs.jpcb.5b09466  1
2015 White AD, Dama JF, Voth GA. Designing Free Energy Surfaces That Match Experimental Data with Metadynamics. Journal of Chemical Theory and Computation. 11: 2451-60. PMID 26575545 DOI: 10.1021/acs.jctc.5b00178  0.92
2015 Wagner JW, Dama JF, Voth GA. Predicting the Sensitivity of Multiscale Coarse-Grained Models to their Underlying Fine-Grained Model Parameters. Journal of Chemical Theory and Computation. 11: 3547-60. PMID 26574440 DOI: 10.1021/acs.jctc.5b00180  0.8
2015 Li J, Sode O, Voth GA, Hirata S. A solid-solid phase transition in carbon dioxide at high pressures and intermediate temperatures. Nature Communications. 6: 8907. PMID 26542341 DOI: 10.1038/ncomms9907  1
2015 Tse YL, Chen C, Lindberg GE, Kumar R, Voth GA. Propensity of Hydrated Excess Protons and Hydroxide Anions for the Air-Water Interface. Journal of the American Chemical Society. 137: 12610-6. PMID 26366480 DOI: 10.1021/jacs.5b07232  1
2015 Sinitskiy AV, Voth GA. A reductionist perspective on quantum statistical mechanics: Coarse-graining of path integrals. The Journal of Chemical Physics. 143: 094104. PMID 26342356 DOI: 10.1063/1.4929790  1
2015 Simunovic M, Voth GA. Membrane tension controls the assembly of curvature-generating proteins. Nature Communications. 6: 7219. PMID 26008710 DOI: 10.1038/ncomms8219  1
2015 Tse YL, Voth GA, Witten TA. Ion mixing, hydration, and transport in aqueous ionic systems. The Journal of Chemical Physics. 142: 184905. PMID 25978912 DOI: 10.1063/1.4921044  1
2015 Davtyan A, Dama JF, Voth GA, Andersen HC. Dynamic force matching: A method for constructing dynamical coarse-grained models with realistic time dependence. The Journal of Chemical Physics. 142: 154104. PMID 25903863 DOI: 10.1063/1.4917454  1
2015 Tse YL, Knight C, Voth GA. An analysis of hydrated proton diffusion in ab initio molecular dynamics. The Journal of Chemical Physics. 142: 014104. PMID 25573550 DOI: 10.1063/1.4905077  1
2015 Cao Z, Peng Y, Voth GA. Ion Transport through Ultrathin Electrolyte under Applied Voltages. The Journal of Physical Chemistry. B. 119: 7516-21. PMID 25556845 DOI: 10.1021/jp511260v  1
2015 Baker JL, Courtemanche N, Parton DL, McCullagh M, Pollard TD, Voth GA. Electrostatic interactions between the Bni1p Formin FH2 domain and actin influence actin filament nucleation. Structure (London, England : 1993). 23: 68-79. PMID 25482541 DOI: 10.1016/j.str.2014.10.014  1
2015 Cao Z, Voth GA. The multiscale coarse-graining method. XI. Accurate interactions based on the centers of charge of coarse-grained sites Journal of Chemical Physics. 143. DOI: 10.1063/1.4933249  1
2015 Cao Z, Kumar R, Peng Y, Voth GA. Hydrated Proton Structure and Diffusion at Platinum Surfaces Journal of Physical Chemistry C. 119: 14675-14682. DOI: 10.1021/jp5129244  1
2015 Liu S, Savage J, Voth GA. Mesoscale study of proton transport in proton exchange membranes: Role of morphology Journal of Physical Chemistry C. 119: 1753-1762. DOI: 10.1021/jp511830f  1
2015 Wagner JW, Dama JF, Voth GA. Predicting the Sensitivity of Multiscale Coarse-Grained Models to their Underlying Fine-Grained Model Parameters Journal of Chemical Theory and Computation. 11: 3547-3560. DOI: 10.1021/acs.jctc.5b00180  1
2015 White AD, Dama JF, Voth GA. Designing Free Energy Surfaces That Match Experimental Data with Metadynamics Journal of Chemical Theory and Computation. 11: 2451-2460. DOI: 10.1021/acs.jctc.5b00178  1
2015 Voth GA. Disks aligned in a turbulent channel Journal of Fluid Mechanics. 772: 1-4. DOI: 10.1017/jfm.2015.144  0.48
2015 Violi A, Voth GA, Sarofim AF. The relative roles of acetylene and aromatic precursors during soot particle inception Proceedings of the Combustion Institute. 30: 1343-1350. DOI: 10.1016/j.proci.2004.08.226  1
2014 Peng Y, Cao Z, Zhou R, Voth GA. Path Integral Coarse-Graining Replica Exchange Method for Enhanced Sampling. Journal of Chemical Theory and Computation. 10: 3634-40. PMID 26588508 DOI: 10.1021/ct500447r  1
2014 Dama JF, Rotskoff G, Parrinello M, Voth GA. Transition-Tempered Metadynamics: Robust, Convergent Metadynamics via On-the-Fly Transition Barrier Estimation. Journal of Chemical Theory and Computation. 10: 3626-33. PMID 26588507 DOI: 10.1021/ct500441q  0.8
2014 White AD, Voth GA. Efficient and Minimal Method to Bias Molecular Simulations with Experimental Data. Journal of Chemical Theory and Computation. 10: 3023-30. PMID 26588273 DOI: 10.1021/ct500320c  0.92
2014 Davtyan A, Dama JF, Sinitskiy AV, Voth GA. The Theory of Ultra-Coarse-Graining. 2. Numerical Implementation. Journal of Chemical Theory and Computation. 10: 5265-75. PMID 26583210 DOI: 10.1021/ct500834t  1
2014 Savage J, Voth GA. Persistent Subdiffusive Proton Transport in Perfluorosulfonic Acid Membranes. The Journal of Physical Chemistry Letters. 5: 3037-42. PMID 26278256 DOI: 10.1021/jz5014467  0.72
2014 Sode O, Voth GA. Electron transfer activation of a second water channel for proton transport in [FeFe]-hydrogenase. The Journal of Chemical Physics. 141: 22D527. PMID 25494798 DOI: 10.1063/1.4902236  1
2014 Peng Y, Swanson JM, Kang SG, Zhou R, Voth GA. Hydrated Excess Protons Can Create Their Own Water Wires. The Journal of Physical Chemistry. B. PMID 25369445 DOI: 10.1021/jp5095118  1
2014 Srivastava A, Voth GA. Solvent-Free, Highly Coarse-Grained Models for Charged Lipid Systems. Journal of Chemical Theory and Computation. 10: 4730-4744. PMID 25328498 DOI: 10.1021/ct500474a  1
2014 McCullagh M, Saunders MG, Voth GA. Unraveling the mystery of ATP hydrolysis in actin filaments. Journal of the American Chemical Society. 136: 13053-8. PMID 25181471 DOI: 10.1021/ja507169f  1
2014 Liang R, Swanson JM, Voth GA. Benchmark Study of the SCC-DFTB Approach for a Biomolecular Proton Channel. Journal of Chemical Theory and Computation. 10: 451-462. PMID 25104919 DOI: 10.1021/ct400832r  1
2014 Li J, Ziemba BP, Falke JJ, Voth GA. Interactions of protein kinase C-α C1A and C1B domains with membranes: a combined computational and experimental study. Journal of the American Chemical Society. 136: 11757-66. PMID 25075641 DOI: 10.1021/ja505369r  1
2014 Dama JF, Parrinello M, Voth GA. Well-tempered metadynamics converges asymptotically. Physical Review Letters. 112: 240602. PMID 24996077 DOI: 10.1103/PhysRevLett.112.240602  1
2014 Liang R, Li H, Swanson JM, Voth GA. Multiscale simulation reveals a multifaceted mechanism of proton permeation through the influenza A M2 proton channel. Proceedings of the National Academy of Sciences of the United States of America. 111: 9396-401. PMID 24979779 DOI: 10.1073/pnas.1401997111  1
2014 Saunders MG, Tempkin J, Weare J, Dinner AR, Roux B, Voth GA. Nucleotide regulation of the structure and dynamics of G-actin. Biophysical Journal. 106: 1710-20. PMID 24739170 DOI: 10.1016/j.bpj.2014.03.012  1
2014 Cao Z, Kumar R, Peng Y, Voth GA. Proton transport under external applied voltage. The Journal of Physical Chemistry. B. 118: 8090-8. PMID 24720738 DOI: 10.1021/jp501130m  1
2014 Ziemba BP, Li J, Landgraf KE, Knight JD, Voth GA, Falke JJ. Single-molecule studies reveal a hidden key step in the activation mechanism of membrane-bound protein kinase C-α. Biochemistry. 53: 1697-713. PMID 24559055 DOI: 10.1021/bi4016082  1
2014 Bruns CJ, Li J, Frasconi M, Schneebeli ST, Iehl J, Jacquot de Rouville HP, Stupp SI, Voth GA, Stoddart JF. An electrochemically and thermally switchable donor-acceptor [c2]daisy chain rotaxane. Angewandte Chemie (International Ed. in English). 53: 1953-8. PMID 24505012 DOI: 10.1002/anie.201308498  1
2014 Parsa S, Voth GA. Inertial range scaling in rotations of long rods in turbulence. Physical Review Letters. 112: 024501. PMID 24484019 DOI: 10.1103/PhysRevLett.112.024501  0.48
2014 Sarode HN, Lindberg GE, Yang Y, Felberg LE, Voth GA, Herring AM. Insights into the transport of aqueous quaternary ammonium cations: a combined experimental and computational study. The Journal of Physical Chemistry. B. 118: 1363-72. PMID 24437699 DOI: 10.1021/jp4085662  1
2014 Sarode H, Vandiver MA, Liu Y, Maes AM, Pandey TP, Ertem SP, Tsai T, Zhang B, Herbst DC, Lindberg GE, Tse YLS, Seifert S, Di Noto V, Coughlin EB, Yan Y, ... Voth GA, et al. Thin robust anion exchange membranes for fuel cell applications Ecs Transactions. 64: 1185-1194. DOI: 10.1149/06403.1185ecst  1
2014 Marcus GG, Parsa S, Kramel S, Ni R, Voth GA. Measurements of the solid-body rotation of anisotropic particles in 3D turbulence New Journal of Physics. 16. DOI: 10.1088/1367-2630/16/10/102001  0.48
2014 Ni R, Voth GA, Ouellette NT. Extracting turbulent spectral transfer from under-resolved velocity fields Physics of Fluids. 26. DOI: 10.1063/1.4898866  0.48
2014 Jang S, Sinitskiy AV, Voth GA. Can the ring polymer molecular dynamics method be interpreted as real time quantum dynamics? Journal of Chemical Physics. 140. DOI: 10.1063/1.4870717  1
2014 Savage J, Voth GA. Persistent subdiffusive proton transport in perfluorosulfonic acid membranes Journal of Physical Chemistry Letters. 5: 3037-3042. DOI: 10.1021/jz5014467  1
2014 Savage J, Tse YLS, Voth GA. Proton transport mechanism of perfluorosulfonic acid membranes Journal of Physical Chemistry C. 118: 17436-17445. DOI: 10.1021/jp504714d  1
2014 Tse YLS, Sarode HN, Lindberg GE, Witten TA, Yang Y, Herring AM, Voth GA. Chloride enhances fluoride mobility in anion exchange membrane/polycationic systems Journal of Physical Chemistry C. 118: 845-853. DOI: 10.1021/jp409728a  1
2014 Davtyan A, Dama JF, Sinitskiy AV, Voth GA. The theory of ultra-coarse-graining. 2. Numerical implementation Journal of Chemical Theory and Computation. 10: 5265-5275. DOI: 10.1021/ct500834t  1
2014 Peng Y, Cao Z, Zhou R, Voth GA. Path integral coarse-graining replica exchange method for enhanced sampling Journal of Chemical Theory and Computation. 10: 3634-3640. DOI: 10.1021/ct500447r  1
2014 Dama JF, Rotskoff G, Parrinello M, Voth GA. Transition-tempered metadynamics: Robust, convergent metadynamics via on-the-fly transition barrier estimation Journal of Chemical Theory and Computation. 10: 3626-3633. DOI: 10.1021/ct500441q  1
2014 White AD, Voth GA. Efficient and minimal method to bias molecular simulations with experimental data Journal of Chemical Theory and Computation. 10: 3023-3030. DOI: 10.1021/ct500320c  1
2014 Grime JMA, Voth GA. Highly scalable and memory efficient ultra-coarse-grained molecular dynamics simulations Journal of Chemical Theory and Computation. 10: 423-431. DOI: 10.1021/ct400727q  1
2014 Ni R, Ouellette NT, Voth GA. Alignment of vorticity and rods with Lagrangian fluid stretching in turbulence Journal of Fluid Mechanics. 743: R3. DOI: 10.1017/jfm.2014.32  0.48
2013 Cao Z, Dama JF, Lu L, Voth GA. Solvent Free Ionic Solution Models from Multiscale Coarse-Graining. Journal of Chemical Theory and Computation. 9: 172-8. PMID 26589020 DOI: 10.1021/ct3007277  0.8
2013 Dama JF, Sinitskiy AV, McCullagh M, Weare J, Roux B, Dinner AR, Voth GA. The Theory of Ultra-Coarse-Graining. 1. General Principles. Journal of Chemical Theory and Computation. 9: 2466-80. PMID 26583735 DOI: 10.1021/ct4000444  1
2013 Srivastava A, Voth GA. A Hybrid Approach for Highly Coarse-grained Lipid Bilayer Models. Journal of Chemical Theory and Computation. 9: 750-765. PMID 25100925 DOI: 10.1021/ct300751h  1
2013 Kumar R, Knight C, Voth GA. Exploring the behaviour of the hydrated excess proton at hydrophobic interfaces. Faraday Discussions. 167: 263-78. PMID 24640495 DOI: 10.1039/c3fd00087g  1
2013 Simunovic M, Srivastava A, Voth GA. Linear aggregation of proteins on the membrane as a prelude to membrane remodeling. Proceedings of the National Academy of Sciences of the United States of America. 110: 20396-401. PMID 24284177 DOI: 10.1073/pnas.1309819110  1
2013 Li J, Sode O, Voth GA, Hirata S. A solid-solid phase transition in carbon dioxide at high pressures and intermediate temperatures. Nature Communications. 4: 2647. PMID 24145659 DOI: 10.1038/ncomms3647  1
2013 Baker JL, Voth GA. Effects of ATP and actin-filament binding on the dynamics of the myosin II S1 domain. Biophysical Journal. 105: 1624-34. PMID 24094403 DOI: 10.1016/j.bpj.2013.08.023  1
2013 Lu L, Dama JF, Voth GA. Fitting coarse-grained distribution functions through an iterative force-matching method. The Journal of Chemical Physics. 139: 121906. PMID 24089718 DOI: 10.1063/1.4811667  1
2013 Simunovic M, Mim C, Marlovits TC, Resch G, Unger VM, Voth GA. Protein-mediated transformation of lipid vesicles into tubular networks. Biophysical Journal. 105: 711-9. PMID 23931319 DOI: 10.1016/j.bpj.2013.06.039  1
2013 Chen Y, Aardema J, Kale S, Whichard ZL, Awomolo A, Blanchard E, Chang B, Myers DR, Ju L, Tran R, Reece D, Christensen H, Boukour S, Debili N, Strom TS, ... ... Voth GA, et al. Loss of the F-BAR protein CIP4 reduces platelet production by impairing membrane-cytoskeleton remodeling. Blood. 122: 1695-706. PMID 23881916 DOI: 10.1182/blood-2013-03-484550  0.48
2013 Xu J, Yamashita T, Agmon N, Voth GA. On the origin of proton mobility suppression in aqueous solutions of amphiphiles. The Journal of Physical Chemistry. B. 117: 15426-35. PMID 23822723 DOI: 10.1021/jp4051726  1
2013 Lai CL, Srivastava A, Pilling C, Chase AR, Falke JJ, Voth GA. Molecular mechanism of membrane binding of the GRP1 PH domain. Journal of Molecular Biology. 425: 3073-90. PMID 23747485 DOI: 10.1016/j.jmb.2013.05.026  0.52
2013 Li J, Jonsson AL, Beuming T, Shelley JC, Voth GA. Ligand-dependent activation and deactivation of the human adenosine A(2A) receptor. Journal of the American Chemical Society. 135: 8749-59. PMID 23678995 DOI: 10.1021/ja404391q  1
2013 Choi TH, Liang R, Maupin CM, Voth GA. Application of the SCC-DFTB method to hydroxide water clusters and aqueous hydroxide solutions. The Journal of Physical Chemistry. B. 117: 5165-79. PMID 23566052 DOI: 10.1021/jp400953a  1
2013 Grafmüller A, Noya EG, Voth GA. Nucleotide-dependent lateral and longitudinal interactions in microtubules. Journal of Molecular Biology. 425: 2232-46. PMID 23541590 DOI: 10.1016/j.jmb.2013.03.029  1
2013 Guttenberg N, Dama JF, Saunders MG, Voth GA, Weare J, Dinner AR. Minimizing memory as an objective for coarse-graining. The Journal of Chemical Physics. 138: 094111. PMID 23485281 DOI: 10.1063/1.4793313  1
2013 McCullagh M, Voth GA. Unraveling the role of the protein environment for [FeFe]-hydrogenase: a new application of coarse-graining. The Journal of Physical Chemistry. B. 117: 4062-71. PMID 23484958 DOI: 10.1021/jp402441s  1
2013 Saunders MG, Voth GA. Coarse-graining methods for computational biology. Annual Review of Biophysics. 42: 73-93. PMID 23451897 DOI: 10.1146/annurev-biophys-083012-130348  1
2013 Voth GA. New and notable: key new insights into membrane targeting by proteins. Biophysical Journal. 104: 517-9. PMID 23442902 DOI: 10.1016/j.bpj.2012.12.029  1
2013 Cui H, Mim C, Vázquez FX, Lyman E, Unger VM, Voth GA. Understanding the role of amphipathic helices in N-BAR domain driven membrane remodeling. Biophysical Journal. 104: 404-11. PMID 23442862 DOI: 10.1016/j.bpj.2012.12.006  1
2013 Vázquez FX, Unger VM, Voth GA. Autoinhibition of endophilin in solution via interdomain interactions. Biophysical Journal. 104: 396-403. PMID 23442861 DOI: 10.1016/j.bpj.2012.12.009  1
2013 Fan J, Saunders MG, Haddadian EJ, Freed KF, De La Cruz EM, Voth GA. Molecular origins of cofilin-linked changes in actin filament mechanics. Journal of Molecular Biology. 425: 1225-40. PMID 23352932 DOI: 10.1016/j.jmb.2013.01.020  1
2013 Chaudhri A, Zarraga IE, Yadav S, Patapoff TW, Shire SJ, Voth GA. The role of amino acid sequence in the self-association of therapeutic monoclonal antibodies: insights from coarse-grained modeling. The Journal of Physical Chemistry. B. 117: 1269-79. PMID 23316912 DOI: 10.1021/jp3108396  1
2013 Sarode H, Vandiver MA, Caire B, Liu Y, Horan JL, Yang Y, Li Y, Herbst D, Lindberg GE, Tse YLS, Seifert S, Coughlin EB, Knauss DM, Yan Y, Voth GA, et al. Progress towards robust anion exchange membranes for fuel cell applications Ecs Transactions. 58: 393-404. DOI: 10.1149/05801.0393ecst  1
2013 Phillips CL, Voth GA. Discovering crystals using shape matching and machine learning Soft Matter. 9: 8552-8568. DOI: 10.1039/c3sm51449h  1
2013 Saielli G, Voth GA, Wang Y. Diffusion mechanisms in smectic ionic liquid crystals: Insights from coarse-grained MD simulations Soft Matter. 9: 5716-5725. DOI: 10.1039/c3sm50375e  1
2013 Tse YLS, Herring AM, Kim K, Voth GA. Molecular dynamics simulations of proton transport in 3M and nafion perfluorosulfonic acid membranes Journal of Physical Chemistry C. 117: 8079-8091. DOI: 10.1021/jp400693g  1
2013 Jorn R, Kumar R, Abraham DP, Voth GA. Atomistic modeling of the electrode-electrolyte interface in Li-ion energy storage systems: Electrolyte structuring Journal of Physical Chemistry C. 117: 3747-3761. DOI: 10.1021/jp3102282  1
2013 Lange AW, Voth GA. Multi-state approach to chemical reactivity in fragment based quantum chemistry calculations Journal of Chemical Theory and Computation. 9: 4018-4025. DOI: 10.1021/ct400516x  1
2013 Dama JF, Sinitskiy AV, McCullagh M, Weare J, Roux B, Dinner AR, Voth GA. The theory of ultra-coarse-graining. 1. General principles Journal of Chemical Theory and Computation. 9: 2466-2480. DOI: 10.1021/ct4000444  1
2013 Cao Z, Dama JF, Lu L, Voth GA. Solvent free ionic solution models from multiscale coarse-graining Journal of Chemical Theory and Computation. 9: 172-178. DOI: 10.1021/ct3007277  1
2013 Chien CC, Blum DB, Voth GA. Effects of fluctuating energy input on the small scales in turbulence Journal of Fluid Mechanics. 737: 527-551. DOI: 10.1017/jfm.2013.575  0.48
2013 Sinitskiy AV, Voth GA. Coarse-graining of proteins based on elastic network models Chemical Physics. 422: 165-174. DOI: 10.1016/j.chemphys.2013.01.024  1
2012 Yamashita T, Peng Y, Knight C, Voth GA. Computationally Efficient Multiconfigurational Reactive Molecular Dynamics. Journal of Chemical Theory and Computation. 8: 4863-4875. PMID 25100924 DOI: 10.1021/ct3006437  1
2012 Knight C, Lindberg GE, Voth GA. Multiscale reactive molecular dynamics. The Journal of Chemical Physics. 137: 22A525. PMID 23249062 DOI: 10.1063/1.4743958  1
2012 Grime JM, Voth GA. Early stages of the HIV-1 capsid protein lattice formation. Biophysical Journal. 103: 1774-83. PMID 23083721 DOI: 10.1016/j.bpj.2012.09.007  1
2012 Parsa S, Calzavarini E, Toschi F, Voth GA. Rotation rate of rods in turbulent fluid flow. Physical Review Letters. 109: 134501. PMID 23030093 DOI: 10.1103/PhysRevLett.109.134501  0.48
2012 Fan J, Saunders MG, Voth GA. Coarse-graining provides insights on the essential nature of heterogeneity in actin filaments. Biophysical Journal. 103: 1334-42. PMID 22995506 DOI: 10.1016/j.bpj.2012.08.029  1
2012 Lai CL, Jao CC, Lyman E, Gallop JL, Peter BJ, McMahon HT, Langen R, Voth GA. Membrane binding and self-association of the epsin N-terminal homology domain. Journal of Molecular Biology. 423: 800-17. PMID 22922484 DOI: 10.1016/j.jmb.2012.08.010  1
2012 Simunovic M, Voth GA. Molecular and thermodynamic insights into the conformational transitions of Hsp90. Biophysical Journal. 103: 284-92. PMID 22853906 DOI: 10.1016/j.bpj.2012.06.018  1
2012 Chaudhri A, Zarraga IE, Kamerzell TJ, Brandt JP, Patapoff TW, Shire SJ, Voth GA. Coarse-grained modeling of the self-association of therapeutic monoclonal antibodies. The Journal of Physical Chemistry. B. 116: 8045-57. PMID 22694284 DOI: 10.1021/jp301140u  1
2012 Das A, Lu L, Andersen HC, Voth GA. The multiscale coarse-graining method. X. Improved algorithms for constructing coarse-grained potentials for molecular systems. The Journal of Chemical Physics. 136: 194115. PMID 22612088 DOI: 10.1063/1.4705420  1
2012 Jorn R, Savage J, Voth GA. Proton conduction in exchange membranes across multiple length scales. Accounts of Chemical Research. 45: 2002-10. PMID 22594551 DOI: 10.1021/ar200323q  1
2012 Bardak F, Xiao D, Hines LG, Son P, Bartsch RA, Quitevis EL, Yang P, Voth GA. Nanostructural organization in acetonitrile/ionic liquid mixtures: molecular dynamics simulations and optical Kerr effect spectroscopy. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 13: 1687-700. PMID 22528510 DOI: 10.1002/cphc.201200026  1
2012 Saunders MG, Voth GA. Comparison between actin filament models: coarse-graining reveals essential differences. Structure (London, England : 1993). 20: 641-53. PMID 22483111 DOI: 10.1016/j.str.2012.02.008  1
2012 Mim C, Cui H, Gawronski-Salerno JA, Frost A, Lyman E, Voth GA, Unger VM. Structural basis of membrane bending by the N-BAR protein endophilin. Cell. 149: 137-45. PMID 22464326 DOI: 10.1016/j.cell.2012.01.048  1
2012 Sumner I, Voth GA. Proton transport pathways in [NiFe]-hydrogenase. The Journal of Physical Chemistry. B. 116: 2917-26. PMID 22309090 DOI: 10.1021/jp208512y  1
2012 Saunders MG, Voth GA. Coarse-graining of multiprotein assemblies. Current Opinion in Structural Biology. 22: 144-50. PMID 22277168 DOI: 10.1016/j.sbi.2012.01.003  1
2012 Sinitskiy AV, Saunders MG, Voth GA. Optimal number of coarse-grained sites in different components of large biomolecular complexes. The Journal of Physical Chemistry. B. 116: 8363-74. PMID 22276676 DOI: 10.1021/jp2108895  1
2012 Pfaendtner J, Volkmann N, Hanein D, Dalhaimer P, Pollard TD, Voth GA. Key structural features of the actin filament Arp2/3 complex branch junction revealed by molecular simulation. Journal of Molecular Biology. 416: 148-61. PMID 22206989 DOI: 10.1016/j.jmb.2011.12.025  1
2012 Yamashita T, Voth GA. Insights into the mechanism of proton transport in cytochrome c oxidase. Journal of the American Chemical Society. 134: 1147-52. PMID 22191804 DOI: 10.1021/ja209176e  1
2012 Peng Y, Voth GA. Expanding the view of proton pumping in cytochrome c oxidase through computer simulation. Biochimica Et Biophysica Acta. 1817: 518-25. PMID 22178790 DOI: 10.1016/j.bbabio.2011.11.017  1
2012 Knight C, Voth GA. The curious case of the hydrated proton. Accounts of Chemical Research. 45: 101-9. PMID 21859071 DOI: 10.1021/ar200140h  1
2012 Herring AM, Vandiver MA, Maes AM, Sarode H, Coughlin EB, Knauss DM, Yan Y, Lindberg GE, Knight C, Voth GA, Herbst D, Witten TA, Liberatore MW. Fundamental studies of alkaline exchange membranes towards optimization in a fuel cell environment Ecs Transactions. 50: 2059-2066. DOI: 10.1149/05002.2059ecst  1
2012 Lindberg GE, Knight C, Felberg LE, Voth GA. Molecular dynamics simulations of hydroxide solvation and transport in anionic exchange membranes Ecs Transactions. 50: 2053-2058. DOI: 10.1149/05002.2053ecst  1
2012 Peng Y, Crosby L, Knight C, Voth GA, Blood P. Extending parallel scalability of LAMMPS and multiscale reactive molecular simulations Acm International Conference Proceeding Series. DOI: 10.1145/2335755.2335833  1
2012 Knight C, Voth GA. Coarse-graining away electronic structure: A rigorous route to accurate condensed phase interaction potentials Molecular Physics. 110: 935-944. DOI: 10.1080/00268976.2012.668621  1
2012 Feng S, Savage J, Voth GA. Effects of polymer morphology on proton solvation and transport in proton-exchange membranes Journal of Physical Chemistry C. 116: 19104-19116. DOI: 10.1021/jp304783z  1
2012 Jorn R, Voth GA. Mesoscale simulation of proton transport in proton exchange membranes Journal of Physical Chemistry C. 116: 10476-10489. DOI: 10.1021/jp300040w  1
2012 Petersen MK, Kumar R, White HS, Voth GA. A computationally efficient treatment of polarizable electrochemical cells held at a constant potential Journal of Physical Chemistry C. 116: 4903-4912. DOI: 10.1021/jp210252g  1
2012 Quitevis EL, Bardak F, Xiao D, Hines LG, Son P, Bartsch RA, Yang P, Voth GA. OKE spectroscopy and molecular dynamics simulations of nonpolar and polar molecules in ionic liquids Acs Symposium Series. 1117: 271-287. DOI: 10.1021/bk-2012-1117.ch013  1
2011 Xu J, Zhang Y, Voth GA. Infrared Spectrum of the Hydrated Proton in Water. The Journal of Physical Chemistry Letters. 2: 81-6. PMID 26295525 DOI: 10.1021/jz101536b  1
2011 Zhang Y, Voth GA. A Combined Metadynamics and Umbrella Sampling Method for the Calculation of Ion Permeation Free Energy Profiles. Journal of Chemical Theory and Computation. 7: 2277-2283. PMID 25100923 DOI: 10.1021/ct200100e  1
2011 Zhang Y, Voth GA. The coupled proton transport in the ClC-ec1 Cl(-)/H(+) antiporter. Biophysical Journal. 101: L47-9. PMID 22098757 DOI: 10.1016/j.bpj.2011.10.021  1
2011 Zhang Z, Sanbonmatsu KY, Voth GA. Key intermolecular interactions in the E. coli 70S ribosome revealed by coarse-grained analysis. Journal of the American Chemical Society. 133: 16828-38. PMID 21910449 DOI: 10.1021/ja2028487  1
2011 Thorpe IF, Goldenberg DP, Voth GA. Exploration of transferability in multiscale coarse-grained peptide models. The Journal of Physical Chemistry. B. 115: 11911-26. PMID 21905717 DOI: 10.1021/jp204455g  1
2011 Saunders MG, Voth GA. Water molecules in the nucleotide binding cleft of actin: effects on subunit conformation and implications for ATP hydrolysis. Journal of Molecular Biology. 413: 279-91. PMID 21856312 DOI: 10.1016/j.jmb.2011.07.068  1
2011 Yang P, Voth GA, Xiao D, Hines LG, Bartsch RA, Quitevis EL. Nanostructural organization in carbon disulfide∕ionic liquid mixtures: molecular dynamics simulations and optical Kerr effect spectroscopy. The Journal of Chemical Physics. 135: 034502. PMID 21787008 DOI: 10.1063/1.3601752  1
2011 Lu L, Voth GA. The multiscale coarse-graining method. VII. Free energy decomposition of coarse-grained effective potentials. The Journal of Chemical Physics. 134: 224107. PMID 21682507 DOI: 10.1063/1.3599049  1
2011 Feng S, Voth GA. Proton solvation and transport in hydrated nafion. The Journal of Physical Chemistry. B. 115: 5903-12. PMID 21510678 DOI: 10.1021/jp2002194  1
2011 Lyman E, Cui H, Voth GA. Reconstructing protein remodeled membranes in molecular detail from mesoscopic models. Physical Chemistry Chemical Physics : Pccp. 13: 10430-6. PMID 21503332 DOI: 10.1039/c0cp02978e  1
2011 Maupin CM, Castillo N, Taraphder S, Tu C, McKenna R, Silverman DN, Voth GA. Chemical rescue of enzymes: proton transfer in mutants of human carbonic anhydrase II. Journal of the American Chemical Society. 133: 6223-34. PMID 21452838 DOI: 10.1021/ja1097594  1
2011 Grafmüller A, Voth GA. Intrinsic bending of microtubule protofilaments. Structure (London, England : 1993). 19: 409-17. PMID 21397191 DOI: 10.1016/j.str.2010.12.020  1
2011 Cui H, Lyman E, Voth GA. Mechanism of membrane curvature sensing by amphipathic helix containing proteins. Biophysical Journal. 100: 1271-9. PMID 21354400 DOI: 10.1016/j.bpj.2011.01.036  1
2011 Li H, Chen H, Steinbronn C, Wu B, Beitz E, Zeuthen T, Voth GA. Enhancement of proton conductance by mutations of the selectivity filter of aquaporin-1. Journal of Molecular Biology. 407: 607-20. PMID 21277313 DOI: 10.1016/j.jmb.2011.01.036  1
2011 Lindberg GE, Knight C, Jorn R, Dama JF, Voth GA. Multiscale simulation of hydroxide solvation and transport in anion exchange membranes Ecs Transactions. 41: 1785-1793. DOI: 10.1149/1.3635710  1
2011 Sarode H, Vandiver MA, Maes AM, Caire B, Horan JL, Yang Y, Li Y, Lindberg GE, Dama JF, Knight C, Jorn R, Lenz ME, Kaspar R, Gu S, Zhang B, ... ... Voth GA, et al. Designing alkaline exchange membranes from scratch Ecs Transactions. 41: 1761-1774. DOI: 10.1149/1.3635708  1
2011 Boatz JA, Voth GA, Gordon MS, Sharon HS. Design of energetic ionic liquids Proceedings - 2010 Dod High Performance Computing Modernization Program Users Group Conference, Hpcmp Ugc 2010. 201-207. DOI: 10.1109/HPCMP-UGC.2010.49  1
2011 Blum DB, Bewley GP, Bodenschatz E, Gibert M, Ármann G, Mydlarski L, Voth GA, Xu H, Yeung PK. Signatures of non-universal large scales in conditional structure functions from various turbulent flows New Journal of Physics. 13. DOI: 10.1088/1367-2630/13/11/113020  0.48
2011 Parsa S, Guasto JS, Kishore M, Ouellette NT, Gollub JP, Voth GA. Rotation and alignment of rods in two-dimensional chaotic flow Physics of Fluids. 23. DOI: 10.1063/1.3570526  0.36
2011 Lindberg G, Knight C, Jorn R, Voth GA. Multiscale simulations of proton and hydroxide solvation and transport in polymer electrolyte membranes Acs National Meeting Book of Abstracts 1
2011 Herring AM, Voth G, Witten T, Coughlin B, Yan Y, Liberatore M, Knauss D. Anionic transport in organic media Acs National Meeting Book of Abstracts 1
2010 Knight C, Maupin CM, Izvekov S, Voth GA. Defining Condensed Phase Reactive Force Fields from ab Initio Molecular Dynamics Simulations: The Case of the Hydrated Excess Proton. Journal of Chemical Theory and Computation. 6: 3223-32. PMID 26616784 DOI: 10.1021/ct1004438  1
2010 Chen H, Liu P, Voth GA. Efficient Multistate Reactive Molecular Dynamics Approach Based on Short-Range Effective Potentials. Journal of Chemical Theory and Computation. 6: 3039-47. PMID 26616768 DOI: 10.1021/ct100318f  1
2010 Zhang Z, Voth GA. Coarse-Grained Representations of Large Biomolecular Complexes from Low-Resolution Structural Data. Journal of Chemical Theory and Computation. 6: 2990-3002. PMID 26616093 DOI: 10.1021/ct100374a  1
2010 Lu L, Izvekov S, Das A, Andersen HC, Voth GA. Efficient, Regularized, and Scalable Algorithms for Multiscale Coarse-Graining. Journal of Chemical Theory and Computation. 6: 954-65. PMID 26613319 DOI: 10.1021/ct900643r  0.68
2010 Bagchi S, Thorpe DG, Thorpe IF, Voth GA, Fayer MD. Conformational switching between protein substates studied with 2D IR vibrational echo spectroscopy and molecular dynamics simulations. The Journal of Physical Chemistry. B. 114: 17187-93. PMID 21128650 DOI: 10.1021/jp109203b  1
2010 Wong KF, Sonnenberg JL, Paesani F, Yamamoto T, Vaní?ek J, Zhang W, Schlegel HB, Case DA, Cheatham TE, Miller WH, Voth GA. Proton Transfer Studied Using a Combined Ab Initio Reactive Potential Energy Surface with Quantum Path Integral Methodology. Journal of Chemical Theory and Computation. 6: 2566-2580. PMID 21116485 DOI: 10.1021/ct900579k  1
2010 Ayton GS, Voth GA. Multiscale computer simulation of the immature HIV-1 virion. Biophysical Journal. 99: 2757-65. PMID 21044572 DOI: 10.1016/j.bpj.2010.08.018  1
2010 Lee HJ, Svahn E, Swanson JM, Lepp H, Voth GA, Brzezinski P, Gennis RB. Intricate role of water in proton transport through cytochrome c oxidase. Journal of the American Chemical Society. 132: 16225-39. PMID 20964330 DOI: 10.1021/ja107244g  1
2010 Lyman E, Cui H, Voth GA. Water under the BAR. Biophysical Journal. 99: 1783-90. PMID 20858422 DOI: 10.1016/j.bpj.2010.06.074  1
2010 Cao Z, Peng Y, Yan T, Li S, Li A, Voth GA. Mechanism of fast proton transport along one-dimensional water chains confined in carbon nanotubes. Journal of the American Chemical Society. 132: 11395-7. PMID 20669967 DOI: 10.1021/ja1046704  1
2010 Lai CL, Landgraf KE, Voth GA, Falke JJ. Membrane docking geometry and target lipid stoichiometry of membrane-bound PKCα C2 domain: a combined molecular dynamics and experimental study. Journal of Molecular Biology. 402: 301-10. PMID 20659476 DOI: 10.1016/j.jmb.2010.07.037  0.52
2010 Xu J, Izvekov S, Voth GA. Structure and dynamics of concentrated hydrochloric acid solutions. The Journal of Physical Chemistry. B. 114: 9555-62. PMID 20593833 DOI: 10.1021/jp102516h  1
2010 Hills RD, Lu L, Voth GA. Multiscale coarse-graining of the protein energy landscape. Plos Computational Biology. 6: e1000827. PMID 20585614 DOI: 10.1371/journal.pcbi.1000827  1
2010 Wang Y, Voth GA. Molecular dynamics simulations of polyglutamine aggregation using solvent-free multiscale coarse-grained models. The Journal of Physical Chemistry. B. 114: 8735-43. PMID 20550147 DOI: 10.1021/jp1007768  1
2010 Larini L, Lu L, Voth GA. The multiscale coarse-graining method. VI. Implementation of three-body coarse-grained potentials. The Journal of Chemical Physics. 132: 164107. PMID 20441258 DOI: 10.1063/1.3394863  1
2010 Maupin CM, Aradi B, Voth GA. The self-consistent charge density functional tight binding method applied to liquid water and the hydrated excess proton: benchmark simulations. The Journal of Physical Chemistry. B. 114: 6922-31. PMID 20426461 DOI: 10.1021/jp1010555  1
2010 Pfaendtner J, De La Cruz EM, Voth GA. Actin filament remodeling by actin depolymerization factor/cofilin. Proceedings of the National Academy of Sciences of the United States of America. 107: 7299-304. PMID 20368459 DOI: 10.1073/pnas.0911675107  1
2010 Knox CK, Voth GA. Probing selected morphological models of hydrated Nafion using large-scale molecular dynamics simulations. The Journal of Physical Chemistry. B. 114: 3205-18. PMID 20158234 DOI: 10.1021/jp9112409  1
2010 Ayton GS, Lyman E, Voth GA. Hierarchical coarse-graining strategy for protein-membrane systems to access mesoscopic scales. Faraday Discussions. 144: 347-57; discussion 4. PMID 20158037 DOI: 10.1039/b901996k  1
2010 Krishna V, Ayton GS, Voth GA. Role of protein interactions in defining HIV-1 viral capsid shape and stability: a coarse-grained analysis. Biophysical Journal. 98: 18-26. PMID 20085716 DOI: 10.1016/j.bpj.2009.09.049  1
2010 Paesani F, Voth GA. A quantitative assessment of the accuracy of centroid molecular dynamics for the calculation of the infrared spectrum of liquid water. The Journal of Chemical Physics. 132: 014105. PMID 20078147 DOI: 10.1063/1.3291212  1
2010 Chen H, Voth GA, Agmon N. Kinetics of proton migration in liquid water. The Journal of Physical Chemistry. B. 114: 333-9. PMID 19961199 DOI: 10.1021/jp908126a  1
2010 Pfaendtner J, Lyman E, Pollard TD, Voth GA. Structure and dynamics of the actin filament. Journal of Molecular Biology. 396: 252-63. PMID 19931282 DOI: 10.1016/j.jmb.2009.11.034  1
2010 Yamashita T, Voth GA. Properties of hydrated excess protons near phospholipid bilayers. The Journal of Physical Chemistry. B. 114: 592-603. PMID 19924872 DOI: 10.1021/jp908768c  1
2010 Ayton GS, Voth GA. Multiscale simulation of protein mediated membrane remodeling. Seminars in Cell & Developmental Biology. 21: 357-62. PMID 19922811 DOI: 10.1016/j.semcdb.2009.11.011  1
2010 Maupin CM, Voth GA. Proton transport in carbonic anhydrase: Insights from molecular simulation. Biochimica Et Biophysica Acta. 1804: 332-41. PMID 19765680 DOI: 10.1016/j.bbapap.2009.09.006  1
2010 Halpern D, Fujioka H, Grotberg JB. The effect of viscoelasticity on the stability of a pulmonary airway liquid layer Physics of Fluids. 22: 1-13. DOI: 10.1063/1.862466  0.48
2010 Lu L, Izvekov S, Das A, Andersen HC, Voth GA. Efficient, regularized, and scalable algorithms for multiscale coarse-graining Journal of Chemical Theory and Computation. 6: 954-965. DOI: 10.1021/ct900643r  1
2010 Feng S, Voth GA. Molecular dynamics simulations of imidazolium-based ionic liquid/water mixtures: Alkyl side chain length and anion effects Fluid Phase Equilibria. 294: 148-156. DOI: 10.1016/j.fluid.2010.02.034  1
2009 Wang Y, Feng S, Voth GA. Transferable Coarse-Grained Models for Ionic Liquids. Journal of Chemical Theory and Computation. 5: 1091-8. PMID 26609619 DOI: 10.1021/ct800548t  1
2009 Sonnenberg JL, Wong KF, Voth GA, Schlegel HB. Distributed Gaussian Valence Bond Surface Derived from Ab Initio Calculations. Journal of Chemical Theory and Computation. 5: 949-961. PMID 26609604 DOI: 10.1021/ct800477y  0.48
2009 Izvekov S, Voth GA. Mixed Resolution Modeling of Interactions in Condensed-Phase Systems. Journal of Chemical Theory and Computation. 5: 3232-44. PMID 26602507 DOI: 10.1021/ct900414p  1
2009 Lyman E, Higgs C, Kim B, Lupyan D, Shelley JC, Farid R, Voth GA. A role for a specific cholesterol interaction in stabilizing the Apo configuration of the human A(2A) adenosine receptor. Structure (London, England : 1993). 17: 1660-8. PMID 20004169 DOI: 10.1016/j.str.2009.10.010  1
2009 Cui H, Ayton GS, Voth GA. Membrane binding by the endophilin N-BAR domain. Biophysical Journal. 97: 2746-53. PMID 19917228 DOI: 10.1016/j.bpj.2009.08.043  1
2009 Zhang Z, Pfaendtner J, Grafmüller A, Voth GA. Defining coarse-grained representations of large biomolecules and biomolecular complexes from elastic network models. Biophysical Journal. 97: 2327-37. PMID 19843465 DOI: 10.1016/j.bpj.2009.08.007  1
2009 Ayton GS, Lyman E, Krishna V, Swenson RD, Mim C, Unger VM, Voth GA. New insights into BAR domain-induced membrane remodeling. Biophysical Journal. 97: 1616-25. PMID 19751666 DOI: 10.1016/j.bpj.2009.06.036  1
2009 Paesani F, Xantheas SS, Voth GA. Infrared spectroscopy and hydrogen-bond dynamics of liquid water from centroid molecular dynamics with an ab initio-based force field. The Journal of Physical Chemistry. B. 113: 13118-30. PMID 19722542 DOI: 10.1021/jp907648y  1
2009 Maupin CM, Zheng J, Tu C, McKenna R, Silverman DN, Voth GA. Effect of active-site mutation at Asn67 on the proton transfer mechanism of human carbonic anhydrase II. Biochemistry. 48: 7996-8005. PMID 19634894 DOI: 10.1021/bi901037u  1
2009 Pfaendtner J, Branduardi D, Parrinello M, Pollard TD, Voth GA. Nucleotide-dependent conformational states of actin. Proceedings of the National Academy of Sciences of the United States of America. 106: 12723-8. PMID 19620726 DOI: 10.1073/pnas.0902092106  1
2009 Krishna V, Noid WG, Voth GA. The multiscale coarse-graining method. IV. Transferring coarse-grained potentials between temperatures. The Journal of Chemical Physics. 131: 024103. PMID 19603966 DOI: 10.1063/1.3167797  1
2009 Wang D, Voth GA. Proton transport pathway in the ClC Cl-/H+ antiporter. Biophysical Journal. 97: 121-31. PMID 19580750 DOI: 10.1016/j.bpj.2009.04.038  1
2009 Maupin CM, McKenna R, Silverman DN, Voth GA. Elucidation of the proton transport mechanism in human carbonic anhydrase II. Journal of the American Chemical Society. 131: 7598-608. PMID 19438233 DOI: 10.1021/ja8091938  1
2009 Chen H, Xu J, Voth GA. Unusual hydrophobic interactions in acidic aqueous solutions. The Journal of Physical Chemistry. B. 113: 7291-7. PMID 19405494 DOI: 10.1021/jp9025909  1
2009 Paesani F, Voth GA. The properties of water: insights from quantum simulations. The Journal of Physical Chemistry. B. 113: 5702-19. PMID 19385690 DOI: 10.1021/jp810590c  1
2009 Ayton GS, Voth GA. Systematic multiscale simulation of membrane protein systems. Current Opinion in Structural Biology. 19: 138-44. PMID 19362465 DOI: 10.1016/j.sbi.2009.03.001  1
2009 Xantheas SS, Voth GA. Aqueous solutions and their interfaces. The Journal of Physical Chemistry. B. 113: 3997-9. PMID 19320518 DOI: 10.1021/jp900202a  0.72
2009 Ayton GS, Voth GA. Hybrid coarse-graining approach for lipid bilayers at large length and time scales. The Journal of Physical Chemistry. B. 113: 4413-24. PMID 19281167 DOI: 10.1021/jp8087868  1
2009 Wang Y, Noid WG, Liu P, Voth GA. Effective force coarse-graining. Physical Chemistry Chemical Physics : Pccp. 11: 2002-15. PMID 19280011 DOI: 10.1039/b819182d  1
2009 Chen H, Yan T, Voth GA. A computer simulation model for proton transport in liquid imidazole. The Journal of Physical Chemistry. A. 113: 4507-17. PMID 19275136 DOI: 10.1021/jp811156r  1
2009 Izvekov S, Voth GA. Solvent-free lipid bilayer model using multiscale coarse-graining. The Journal of Physical Chemistry. B. 113: 4443-55. PMID 19267467 DOI: 10.1021/jp810440c  1
2009 Lu L, Voth GA. Systematic coarse-graining of a multicomponent lipid bilayer. The Journal of Physical Chemistry. B. 113: 1501-10. PMID 19138138 DOI: 10.1021/jp809604k  1
2009 Iuchi S, Chen H, Paesani F, Voth GA. Hydrated excess proton at water-hydrophobic interfaces. The Journal of Physical Chemistry. B. 113: 4017-30. PMID 18821788 DOI: 10.1021/jp805304j  1
2009 Boatz JA, Voth GA, Gordon MS, Hammes-Schiffer S. Design of energetic ionic liquids Department of Defense Proceedings of the High Performance Computing Modernization Program - Users Group Conference, Hpcmp-Ugc 2009. 175-179. DOI: 10.1109/HPCMP-UGC.2009.30  1
2009 Sonnenberg JL, Wong KF, Voth GA, Schlegel HB. Distributed gaussian valence bond surface derived from Ab initio calculations Journal of Chemical Theory and Computation. 5: 949-961. DOI: 10.1021/ct800477y  1
2008 Shi Q, Liu P, Voth GA. Coarse-graining in interaction space: an analytical approximation for the effective short-ranged electrostatics. The Journal of Physical Chemistry. B. 112: 16230-7. PMID 19367797 DOI: 10.1021/jp807205q  1
2008 Liu P, Shi Q, Daumé H, Voth GA. A Bayesian statistics approach to multiscale coarse graining. The Journal of Chemical Physics. 129: 214114. PMID 19063551 DOI: 10.1063/1.3033218  1
2008 Liu P, Shi Q, Lyman E, Voth GA. Reconstructing atomistic detail for coarse-grained models with resolution exchange. The Journal of Chemical Physics. 129: 114103. PMID 19044946 DOI: 10.1063/1.2976663  1
2008 Paesani F, Voth GA. Nonlinear quantum time correlation functions from centroid molecular dynamics and the maximum entropy method. The Journal of Chemical Physics. 129: 194113. PMID 19026051 DOI: 10.1063/1.3013365  1
2008 Thorpe IF, Zhou J, Voth GA. Peptide folding using multiscale coarse-grained models. The Journal of Physical Chemistry. B. 112: 13079-90. PMID 18808094 DOI: 10.1021/jp8015968  1
2008 Pfaendtner J, Voth GA. Molecular dynamics simulation and coarse-grained analysis of the Arp2/3 complex. Biophysical Journal. 95: 5324-33. PMID 18805923 DOI: 10.1529/biophysj.108.143313  1
2008 Zhang Z, Lu L, Noid WG, Krishna V, Pfaendtner J, Voth GA. A systematic methodology for defining coarse-grained sites in large biomolecules. Biophysical Journal. 95: 5073-83. PMID 18757560 DOI: 10.1529/biophysj.108.139626  1
2008 Maupin CM, Saunders MG, Thorpe IF, McKenna R, Silverman DN, Voth GA. Origins of enhanced proton transport in the Y7F mutant of human carbonic anhydrase II. Journal of the American Chemical Society. 130: 11399-408. PMID 18671353 DOI: 10.1021/ja802264j  1
2008 Lyman E, Pfaendtner J, Voth GA. Systematic multiscale parameterization of heterogeneous elastic network models of proteins. Biophysical Journal. 95: 4183-92. PMID 18658214 DOI: 10.1529/biophysj.108.139733  1
2008 Markovitch O, Chen H, Izvekov S, Paesani F, Voth GA, Agmon N. Special pair dance and partner selection: elementary steps in proton transport in liquid water. The Journal of Physical Chemistry. B. 112: 9456-66. PMID 18630857 DOI: 10.1021/jp804018y  1
2008 Noid WG, Liu P, Wang Y, Chu JW, Ayton GS, Izvekov S, Andersen HC, Voth GA. The multiscale coarse-graining method. II. Numerical implementation for coarse-grained molecular models. The Journal of Chemical Physics. 128: 244115. PMID 18601325 DOI: 10.1063/1.2938857  1
2008 Noid WG, Chu JW, Ayton GS, Krishna V, Izvekov S, Voth GA, Das A, Andersen HC. The multiscale coarse-graining method. I. A rigorous bridge between atomistic and coarse-grained models. The Journal of Chemical Physics. 128: 244114. PMID 18601324 DOI: 10.1063/1.2938860  1
2008 Petersen MK, Hatt AJ, Voth GA. Orientational dynamics of water in the nafion polymer electrolyte membrane and its relationship to proton transport. The Journal of Physical Chemistry. B. 112: 7754-61. PMID 18533697 DOI: 10.1021/jp800221x  1
2008 Gebremichael Y, Chu JW, Voth GA. Intrinsic bending and structural rearrangement of tubulin dimer: molecular dynamics simulations and coarse-grained analysis. Biophysical Journal. 95: 2487-99. PMID 18515385 DOI: 10.1529/biophysj.108.129072  1
2008 Xu J, Voth GA. Redox-coupled proton pumping in cytochrome c oxidase: further insights from computer simulation. Biochimica Et Biophysica Acta. 1777: 196-201. PMID 18155154 DOI: 10.1016/j.bbabio.2007.11.008  1
2008 Wu Y, Chen H, Wang F, Paesani F, Voth GA. An improved multistate empirical valence bond model for aqueous proton solvation and transport. The Journal of Physical Chemistry. B. 112: 467-82. PMID 17999484 DOI: 10.1021/jp076658h  1
2008 Pfaendtner J, Branduardi D, Parrinello M, Voth GA. Multiscale investigation of nucleotide effects in actin structures Aiche Annual Meeting, Conference Proceedings 1
2008 Knox CK, Petersen MK, Voth GA. Molecular dynamics simulations of nanoscale hydrophilic domain structure in hydrated nafion Aiche Annual Meeting, Conference Proceedings 1
2007 Paramore S, Ayton GS, Voth GA. Transient violations of the second law of thermodynamics in protein unfolding examined using synthetic atomic force microscopy and the fluctuation theorem. The Journal of Chemical Physics. 127: 105105. PMID 17867784 DOI: 10.1063/1.2764487  1
2007 Paesani F, Iuchi S, Voth GA. Quantum effects in liquid water from an ab initio-based polarizable force field. The Journal of Chemical Physics. 127: 074506. PMID 17718619 DOI: 10.1063/1.2759484  1
2007 Chen H, Wu Y, Voth GA. Proton transport behavior through the influenza A M2 channel: insights from molecular simulation. Biophysical Journal. 93: 3470-9. PMID 17693473 DOI: 10.1529/biophysj.107.105742  1
2007 Swanson JM, Maupin CM, Chen H, Petersen MK, Xu J, Wu Y, Voth GA. Proton solvation and transport in aqueous and biomolecular systems: insights from computer simulations. The Journal of Physical Chemistry. B. 111: 4300-14. PMID 17429993 DOI: 10.1021/jp070104x  1
2007 Maupin CM, Voth GA. Preferred orientations of His64 in human carbonic anhydrase II Biochemistry. 46: 2938-2947. PMID 17319695 DOI: 10.1021/bi062170f  1
2007 Xu J, Sharpe MA, Qin L, Ferguson-Miller S, Voth GA. Storage of an excess proton in the hydrogen-bonded network of the d-pathway of cytochrome C oxidase: identification of a protonated water cluster. Journal of the American Chemical Society. 129: 2910-3. PMID 17309257 DOI: 10.1021/ja067360s  1
2007 Paramore S, Ayton GS, Voth GA. Extending the fluctuation theorem to describe reaction coordinates. The Journal of Chemical Physics. 126: 051102. PMID 17302463 DOI: 10.1063/1.2463306  1
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  1
2007 Wu Y, Ilan B, Voth GA. Charge delocalization in proton channels, II: the synthetic LS2 channel and proton selectivity. Biophysical Journal. 92: 61-9. PMID 17056732 DOI: 10.1529/biophysj.106.091942  1
2006 Paesani F, Zhang W, Case DA, Cheatham TE, Voth GA. An accurate and simple quantum model for liquid water. The Journal of Chemical Physics. 125: 184507. PMID 17115765 DOI: 10.1063/1.2386157  1
2006 Petersen MK, Voth GA. Characterization of the solvation and transport of the hydrated proton in the perfluorosulfonic acid membrane nafion. The Journal of Physical Chemistry. B. 110: 18594-600. PMID 16970488 DOI: 10.1021/jp062719k  1
2006 Paramore S, Voth GA. Examining the influence of linkers and tertiary structure in the forced unfolding of multiple-repeat spectrin molecules. Biophysical Journal. 91: 3436-45. PMID 16891371 DOI: 10.1529/biophysj.106.091108  1
2006 Shi Q, Izvekov S, Voth GA. Mixed atomistic and coarse-grained molecular dynamics: simulation of a membrane-bound ion channel. The Journal of Physical Chemistry. B. 110: 15045-8. PMID 16884212 DOI: 10.1021/jp062700h  0.96
2006 Xu J, Voth GA. Free energy profiles for H+ conduction in the D-pathway of Cytochrome c Oxidase: a study of the wild type and N98D mutant enzymes. Biochimica Et Biophysica Acta. 1757: 852-9. PMID 16815239 DOI: 10.1016/j.bbabio.2006.05.028  1
2006 Hone TD, Rossky PJ, Voth GA. A comparative study of imaginary time path integral based methods for quantum dynamics. The Journal of Chemical Physics. 124: 154103. PMID 16674214 DOI: 10.1063/1.2186636  1
2006 Petersen MK, Voth GA. Amphiphilic character of the hydrated proton in methanol-water solutions. The Journal of Physical Chemistry. B. 110: 7085-9. PMID 16599467 DOI: 10.1021/jp060698o  1
2006 Chen H, Wu Y, Voth GA. Origins of proton transport behavior from selectivity domain mutations of the aquaporin-1 channel. Biophysical Journal. 90: L73-5. PMID 16581846 DOI: 10.1529/biophysj.106.084061  1
2006 Wu Y, Tepper HL, Voth GA. Flexible simple point-charge water model with improved liquid-state properties. The Journal of Chemical Physics. 124: 024503. PMID 16422607 DOI: 10.1063/1.2136877  1
2006 Burnham CJ, Petersen MK, Day TJ, Iyengar SS, Voth GA. The properties of ion-water clusters. II. Solvation structures of Na+, Cl-, and H+ clusters as a function of temperature. The Journal of Chemical Physics. 124: 024327. PMID 16422603 DOI: 10.1063/1.2149375  1
2006 Maupin CM, Wong KF, Soudackov AV, Kim S, Voth GA. A multistate empirical valence bond description of protonatable amino acids. The Journal of Physical Chemistry. A. 110: 631-9. PMID 16405335 DOI: 10.1021/jp053596r  1
2006 Paramore S, Ayton GS, Mirijanian DT, Voth GA. Extending a spectrin repeat unit. I: linear force-extension response. Biophysical Journal. 90: 92-100. PMID 16227506 DOI: 10.1529/biophysj.105.066969  1
2006 Paramore S, Ayton GS, Voth GA. Extending a spectrin repeat unit. II: rupture behavior. Biophysical Journal. 90: 101-11. PMID 16227505 DOI: 10.1529/biophysj.105.066977  1
2005 Petersen MK, Wang F, Blake NP, Metiu H, Voth GA. Excess proton solvation and delocalization in a hydrophilic pocket of the proton conducting polymer membrane nafion. The Journal of Physical Chemistry. B. 109: 3727-30. PMID 16851417 DOI: 10.1021/jp044535g  1
2005 Blake NP, Petersen MK, Voth GA, Metiu H. Structure of hydrated Na-Nafion polymer membranes. The Journal of Physical Chemistry. B. 109: 24244-53. PMID 16375420 DOI: 10.1021/jp054687r  1
2005 Iyengar SS, Petersen MK, Day TJ, Burnham CJ, Teige VE, Voth GA. The properties of ion-water clusters. I. The protonated 21-water cluster. The Journal of Chemical Physics. 123: 084309. PMID 16164293 DOI: 10.1063/1.2007628  1
2005 Shi Q, Voth GA. Multi-scale modeling of phase separation in mixed lipid bilayers Biophysical Journal. 89: 2385-2394. PMID 16055548 DOI: 10.1529/biophysj.105.063784  1
2005 Wu Y, Voth GA. A computational study of the closed and open states of the influenza a M2 proton channel. Biophysical Journal. 89: 2402-11. PMID 16040757 DOI: 10.1529/biophysj.105.066647  1
2005 Xu J, Voth GA. Computer simulation of explicit proton translocation in cytochrome c oxidase: the D-pathway. Proceedings of the National Academy of Sciences of the United States of America. 102: 6795-800. PMID 15857953 DOI: 10.1073/pnas.0408117102  1
2005 Hone TD, Izvekov S, Voth GA. Fast centroid molecular dynamics: a force-matching approach for the predetermination of the effective centroid forces. The Journal of Chemical Physics. 122: 54105. PMID 15740308 DOI: 10.1063/1.1836731  1
2005 Lapid H, Agmon N, Petersen MK, Voth GA. A bond-order analysis of the mechanism for hydrated proton mobility in liquid water. The Journal of Chemical Physics. 122: 14506. PMID 15638673 DOI: 10.1063/1.1814973  1
2004 Hone TD, Voth GA. A centroid molecular dynamics study of liquid para-hydrogen and ortho-deuterium. The Journal of Chemical Physics. 121: 6412-22. PMID 15446940 DOI: 10.1063/1.1780951  1
2003 Wu Y, Voth GA. Computational studies of proton transport through the M2 channel. Febs Letters. 552: 23-7. PMID 12972147 DOI: 10.1016/S0014-5793(03)00779-8  1
2003 Wu Y, Voth GA. A computer simulation study of the hydrated proton in a synthetic proton channel. Biophysical Journal. 85: 864-75. PMID 12885634 DOI: 10.1016/S0006-3495(03)74526-3  1
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