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Michael L. Klein - Publications

Affiliations: 
Temple University, Philadelphia, PA, United States 
Area:
computer simulation of condensed molecular systems
Website:
https://chem.cst.temple.edu/klein.html
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Year Citation  Score
2023 Wagner AM, Kostina NY, Xiao Q, Klein ML, Percec V, Rodriguez-Emmenegger C. Glycan-Driven Formation of Raft-Like Domains with Hierarchical Periodic Nanoarrays on Dendrimersome Synthetic Cells. Biomacromolecules. PMID 38064646 DOI: 10.1021/acs.biomac.3c01027  0.553
2023 Avula NVS, Klein ML, Balasubramanian S. Understanding the Anomalous Diffusion of Water in Aqueous Electrolytes Using Machine Learned Potentials. The Journal of Physical Chemistry Letters. 14: 9500-9507. PMID 37851540 DOI: 10.1021/acs.jpclett.3c02112  0.73
2023 Zhang S, Srivastava A, Li W, Rijpkema SJ, Carnevale V, Klein ML, Wilson DA. Molecular Engineering of pH-Responsive Anchoring Systems onto Poly(ethylene glycol) Corona. Journal of the American Chemical Society. PMID 37074689 DOI: 10.1021/jacs.3c00986  0.617
2022 Zhang S, Li W, Luan J, Srivastava A, Carnevale V, Klein ML, Sun J, Wang D, Teora SP, Rijpkema SJ, Meeldijk JD, Wilson DA. Adaptive insertion of a hydrophobic anchor into a poly(ethylene glycol) host for programmable surface functionalization. Nature Chemistry. PMID 36411361 DOI: 10.1038/s41557-022-01090-0  0.643
2022 Wang R, Zou Y, Remsing RC, Ross NO, Klein ML, Carnevale V, Borguet E. Superhydrophilicity of α-alumina surfaces results from tight binding of interfacial waters to specific aluminols. Journal of Colloid and Interface Science. 628: 943-954. PMID 35964442 DOI: 10.1016/j.jcis.2022.07.164  0.8
2021 Xiao J, Bondarenko V, Wang Y, Suma A, Wells M, Chen Q, Tillman T, Luo Y, Yu B, Dailey WP, Eckenhoff R, Tang P, Carnevale V, Klein ML, Xu Y. Regulation and drug modulation of a voltage-gated sodium channel: Pivotal role of the S4-S5 linker in activation and slow inactivation. Proceedings of the National Academy of Sciences of the United States of America. 118. PMID 34260401 DOI: 10.1073/pnas.2102285118  0.678
2021 Kostina NY, Söder D, Haraszti T, Xiao Q, Rahimi K, Partridge BE, Klein ML, Percec V, Rodriguez-Emmenegger C. Enhanced concanavalin A binding to preorganized mannose nanoarrays in glycodendrimersomes revealed multivalent interactions. Angewandte Chemie (International Ed. in English). PMID 33493389 DOI: 10.1002/anie.202100400  0.576
2021 Murphy PV, Romero A, Xiao Q, Ludwig AK, Jogula S, Shilova NV, Singh T, Gabba A, Javed B, Zhang D, Medrano FJ, Kaltner H, Kopitz J, Bovin NV, Wu AM, ... Klein ML, et al. Probing sulfatide-tissue lectin recognition with functionalized glycodendrimersomes. Iscience. 24: 101919. PMID 33409472 DOI: 10.1016/j.isci.2020.101919  0.523
2020 Klein ML, Romero A, Kaltner H, Percec V, Gabius HJ. From Examining the Relationship between (Corona)Viral Adhesins and Galectins to Glyco-Perspectives. Biophysical Journal. PMID 33248129 DOI: 10.1016/j.bpj.2020.11.020  0.314
2020 Kostina NY, Wagner AM, Haraszti T, Rahimi K, Xiao Q, Klein ML, Percec V, Rodriguez-Emmenegger C. Unraveling topology-induced shape transformations in dendrimersomes. Soft Matter. PMID 32789415 DOI: 10.1039/D0Sm01097A  0.584
2020 Xiao Q, Delbianco M, Sherman SE, Reveron Perez AM, Bharate P, Pardo-Vargas A, Rodriguez-Emmenegger C, Kostina NY, Rahimi K, Söder D, Möller M, Klein ML, Seeberger PH, Percec V. Nanovesicles displaying functional linear and branched oligomannose self-assembled from sequence-defined Janus glycodendrimers. Proceedings of the National Academy of Sciences of the United States of America. PMID 32424105 DOI: 10.1073/Pnas.2003938117  0.582
2020 Li S, Xia B, Javed B, Hasley WD, Melendez-Davila A, Liu M, Kerzner M, Agarwal S, Xiao Q, Torre P, Bermudez JG, Rahimi K, Kostina NY, Moeller M, Rodriguez-Emmenegger C, ... Klein ML, et al. Direct Visualization of Vesicle Disassembly and Reassembly Using Photocleavable Dendrimers Elucidates Cargo Release Mechanisms. Acs Nano. PMID 32383856 DOI: 10.1021/Acsnano.0C02912  0.578
2020 Remsing RC, Klein ML. Molecular Simulation of Covalent Bond Dynamics in Liquid Silicon. The Journal of Physical Chemistry. B. PMID 32216375 DOI: 10.1021/Acs.Jpcb.0C01798  0.642
2020 Remsing RC, Klein ML. Lone Pair Rotational Dynamics in Solids. Physical Review Letters. 124: 066001. PMID 32109086 DOI: 10.1103/Physrevlett.124.066001  0.62
2020 Yu J, Fiorin G, Peng H, Klein ML, Perdew JP. Different bonding type along each crystallographic axis: Computational study of poly( p -phenylene terephthalamide) Physical Review Materials. 4. DOI: 10.1103/Physrevmaterials.4.055601  0.302
2020 Remsing RC, Klein ML. A new perspective on lone pair dynamics in halide perovskites Apl Materials. 8: 050902. DOI: 10.1063/5.0001908  0.669
2019 Alkhalifa S, Jennings M, Granata D, Klein M, Wuest WM, Minbiole K, Carnevale V. Analysis of the Destabilization of Bacterial Membranes by Quaternary Ammonium Compounds: A Combined Experimental and Computational Study. Chembiochem : a European Journal of Chemical Biology. PMID 31859426 DOI: 10.1002/Cbic.201900698  0.789
2019 Wang R, Carnevale V, Klein ML, Borguet E. First-Principles Calculation of Water p Using the Newly Developed SCAN Functional. The Journal of Physical Chemistry Letters. 54-59. PMID 31834803 DOI: 10.1021/Acs.Jpclett.9B02913  0.759
2019 Chernov-Rogan T, Gianti E, Liu C, Villemure E, Cridland AP, Hu X, Ballini E, Lange W, Deisemann H, Li T, Ward SI, Hackos DH, Magnuson S, Safina B, Klein ML, et al. TRPA1 modulation by piperidine carboxamides suggests an evolutionarily conserved binding site and gating mechanism. Proceedings of the National Academy of Sciences of the United States of America. PMID 31796582 DOI: 10.1073/Pnas.1913929116  0.673
2019 Sariyer IK, Gordon J, Burdo TH, Wollebo HS, Gianti E, Donadoni M, Bellizzi A, Cicalese S, Loomis R, Robinson JA, Carnevale V, Steiner J, Ozdener MH, Miller AD, Amini S, ... Klein ML, et al. Suppression of Zika Virus Infection in the Brain by the Antiretroviral Drug Rilpivirine. Molecular Therapy : the Journal of the American Society of Gene Therapy. PMID 31653397 DOI: 10.1016/J.Ymthe.2019.10.006  0.599
2019 Yadav VK, Chakraborty H, Klein ML, Waghmare UV, Rao CNR. Defect-enriched tunability of electronic and charge-carrier transport characteristics of 2D borocarbonitride (BCN) monolayers from ab initio calculations. Nanoscale. PMID 31380534 DOI: 10.1039/C9Nr04096J  0.601
2019 Torre P, Xiao Q, Buzzacchera I, Sherman SE, Rahimi K, Kostina NY, Rodriguez-Emmenegger C, Möller M, Wilson CJ, Klein ML, Good MC, Percec V. Encapsulation of hydrophobic components in dendrimersomes and decoration of their surface with proteins and nucleic acids. Proceedings of the National Academy of Sciences of the United States of America. PMID 31308223 DOI: 10.1073/Pnas.1904868116  0.541
2019 Kostina N, Rahimi K, Xiao Q, Haraszti T, Dedisch S, Spatz JP, Schwaneberg U, Klein ML, Percec V, Moeller M, Rodriguez-Emmenegger C. Membrane-mimetic dendrimersomes engulf living bacteria via endocytosis. Nano Letters. PMID 31306030 DOI: 10.1021/Acs.Nanolett.9B02349  0.543
2019 Remsing RC, Klein ML. Halogen Bond Structure and Dynamics from Molecular Simulations. The Journal of Physical Chemistry. B. PMID 31266300 DOI: 10.1021/Acs.Jpcb.9B04820  0.657
2019 Hall KW, Sirk TW, Klein ML, Shinoda W. A coarse-grain model for entangled polyethylene melts and polyethylene crystallization. The Journal of Chemical Physics. 150: 244901. PMID 31255065 DOI: 10.1063/1.5092229  0.311
2019 Dong H, Zhang Y, Song R, Xu J, Yuan Y, Liu J, Li J, Zheng S, Liu T, Lu B, Wang Y, Klein ML. Toward a Model for Activation of Orai Channel. Iscience. 16: 356-367. PMID 31207498 DOI: 10.1016/J.Isci.2019.05.041  0.506
2019 Rodriguez-Emmenegger C, Xiao Q, Kostina NY, Sherman SE, Rahimi K, Partridge BE, Li S, Sahoo D, Reveron Perez AM, Buzzacchera I, Han H, Kerzner M, Malhotra I, Möller M, Wilson CJ, ... ... Klein ML, et al. Encoding biological recognition in a bicomponent cell-membrane mimic. Proceedings of the National Academy of Sciences of the United States of America. PMID 30819900 DOI: 10.1073/Pnas.1821924116  0.56
2019 Ludwig AK, Michalak M, Xiao Q, Gilles U, Medrano FJ, Ma H, FitzGerald FG, Hasley WD, Melendez-Davila A, Liu M, Rahimi K, Kostina NY, Rodriguez-Emmenegger C, Möller M, Lindner I, ... ... Klein ML, et al. Design-functionality relationships for adhesion/growth-regulatory galectins. Proceedings of the National Academy of Sciences of the United States of America. PMID 30718416 DOI: 10.1073/Pnas.1813515116  0.526
2019 Remsing RC, Klein ML. Exponential Scaling of Water Exchange Rates with Ion Interaction Strength from the Perspective of Dynamic Facilitation Theory. The Journal of Physical Chemistry. A. PMID 30609371 DOI: 10.1021/Acs.Jpca.8B09667  0.675
2019 Mogurampelly S, MacDermaid CM, Percec S, Klein ML, Fiorin G. Aggregation of poly( p -phenylene terephthalamide) chains: Emergence of fiber defects Physical Review Materials. 3. DOI: 10.1103/Physrevmaterials.3.015602  0.656
2019 Wang R, DelloStritto M, Remsing RC, Carnevale V, Klein ML, Borguet E. Sodium Halide Adsorption and Water Structure at the α-Alumina(0001)/Water Interface The Journal of Physical Chemistry C. 123: 15618-15628. DOI: 10.1021/Acs.Jpcc.9B03054  0.792
2019 Ning J, Furness JW, Zhang Y, Thenuwara AC, Remsing RC, Klein ML, Strongin DR, Sun J. Tunable catalytic activity of cobalt-intercalated layered MnO2 for water oxidation through confinement and local ordering Journal of Catalysis. 374: 143-149. DOI: 10.1016/J.Jcat.2019.04.037  0.639
2019 Gianti E, Klein ML, Rohacs T, Carnevale V. Activation of TRPV1 by Lipids: Can Lipid Tails Bridge the Gap between the Vanilloid Binding Site and the Peripheral Cavities? Biophysical Journal. 116: 536a. DOI: 10.1016/j.bpj.2018.11.2885  0.623
2018 Yadavalli SS, Xiao Q, Sherman SE, Hasley WD, Klein ML, Goulian M, Percec V. Bioactive cell-like hybrids from dendrimersomes with a human cell membrane and its components. Proceedings of the National Academy of Sciences of the United States of America. PMID 30591566 DOI: 10.1073/Pnas.1811307116  0.506
2018 Chakraborty H, Mogurampelly S, Yadav VK, Waghmare UV, Klein ML. Phonons and thermal conducting properties of borocarbonitride (BCN) nanosheets. Nanoscale. PMID 30357208 DOI: 10.1039/C8Nr07373B  0.74
2018 Buzzacchera I, Xiao Q, Han H, Rahimi K, Li S, Kostina NY, Toebes BJ, Wilner SE, Moeller M, Rodriguez-Emmenegger C, Baumgart T, Wilson DA, Wilson CJ, Klein ML, Percec V. Screening Libraries of Amphiphilic Janus Dendrimers Based on Natural Phenolic Acids to Discover Monodisperse Unilamellar Dendrimersomes. Biomacromolecules. PMID 30354069 DOI: 10.1021/Acs.Biomac.8B01405  0.542
2018 Kasimova MA, Yazici AT, Yudin Y, Granata D, Klein ML, Rohacs T, Carnevale V. A hypothetical molecular mechanism for TRPV1 activation that invokes rotation of an S6 asparagine. The Journal of General Physiology. PMID 30333107 DOI: 10.1085/Jgp.201812124  0.802
2018 Sun Z, Zheng L, Chen M, Klein ML, Paesani F, Wu X. Electron-Hole Theory of the Effect of Quantum Nuclei on the X-Ray Absorption Spectra of Liquid Water. Physical Review Letters. 121: 137401. PMID 30312094 DOI: 10.1103/Physrevlett.121.137401  0.302
2018 Wang Y, Yang E, Wells MM, Bondarenko V, Woll K, Carnevale V, Granata D, Klein ML, Eckenhoff RG, Dailey WP, Covarrubias M, Tang P, Xu Y. Propofol inhibits the voltage-gated sodium channel NaChBac at multiple sites. The Journal of General Physiology. PMID 30018039 DOI: 10.1085/Jgp.201811993  0.813
2018 Zhang Z, Mogurampelly S, Percec S, Hu Y, Fiorin G, Klein ML, Ren S. Mechanically Strong Polymer Sheets From Aligned Ultra-High Molecular Weight Polyethylene Nanocomposites. The Journal of Physical Chemistry Letters. PMID 29703081 DOI: 10.1021/Acs.Jpclett.8B00790  0.691
2018 Zhang Z, Remsing RC, Chakraborty H, Gao W, Yuan G, Klein ML, Ren S. Light-induced dilation in nanosheets of charge-transfer complexes. Proceedings of the National Academy of Sciences of the United States of America. PMID 29581284 DOI: 10.1073/Pnas.1800234115  0.663
2018 Chen M, Zheng L, Santra B, Ko HY, DiStasio RA, Klein ML, Car R, Wu X. Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer. Nature Chemistry. PMID 29531374 DOI: 10.1038/S41557-018-0010-2  0.33
2018 Anamalagundam L, Chaudhary M, Mogurampelly S, Klein ML, Suryaprakash N. The Intramolecular Hydrogen Bonding Appetency for Conformational Penchants in Oxalohydrazide Fluoro Derivatives: NMR, MD, QTAIM and NCI Studies. The Journal of Physical Chemistry. A. PMID 29488767 DOI: 10.1021/Acs.Jpca.8B00913  0.723
2018 Kasimova MA, Yazici A, Yudin Y, Granata D, Klein ML, Rohacs T, Carnevale V. Ion Channel Sensing: Are Fluctuations the Crux of the Matter? The Journal of Physical Chemistry Letters. PMID 29439562 DOI: 10.1021/Acs.Jpclett.7B03396  0.805
2018 Xiao Q, Ludwig AK, Romanò C, Buzzacchera I, Sherman SE, Vetro M, Vértesy S, Kaltner H, Reed EH, Möller M, Wilson CJ, Hammer DA, Oscarson S, Klein ML, Gabius HJ, et al. Exploring functional pairing between surface glycoconjugates and human galectins using programmable glycodendrimersomes. Proceedings of the National Academy of Sciences of the United States of America. PMID 29382751 DOI: 10.1073/Pnas.1720055115  0.598
2018 Galal Osman A, Elokely KM, Yadav VK, Carvalho P, Radwan M, Slade D, Gul W, Khan S, Dale OR, Husni AS, Klein ML, Cutler SJ, Ross SA, ElSohly MA. Bioactive products from singlet oxygen photooxygenation of cannabinoids. European Journal of Medicinal Chemistry. 143: 983-996. PMID 29232588 DOI: 10.1016/J.Ejmech.2017.11.043  0.544
2018 Remsing RC, Klein ML, Sun J. Refined description of liquid and supercooled silicon from ab initio simulations Physical Review B. 97. DOI: 10.1103/Physrevb.97.140103  0.658
2018 Remsing RC, Sun J, Waghmare UV, Klein ML. Bonding in the metallic molecular solid α-Gallium Molecular Physics. 116: 3372-3379. DOI: 10.1080/00268976.2018.1487598  0.654
2018 Klein ML, Percec V. Frontiers of Macromolecular and Supramolecular Science symposia Polymer Chemistry. 9: 2355-2358. DOI: 10.1039/C8Py90063A  0.391
2018 Sahoo D, Peterca M, Aqad E, Partridge BE, Klein ML, Percec V. Losing supramolecular orientational memory via self-organization of a misfolded secondary structure Polymer Chemistry. 9: 2370-2381. DOI: 10.1039/C8Py00187A  0.407
2018 Gianti E, Klein M, Rohács T, Carnevale V. Molecular Insights into TRPV1 Polymodal Activation: Is Allosteric Coupling between the Toxin and the Vanilloid Binding Sites Mediated by Annular Lipids? Biophysical Journal. 114: 396a. DOI: 10.1016/j.bpj.2017.11.2190  0.641
2017 Xu B, Chakraborty H, Yadav VK, Zhang Z, Klein ML, Ren S. Author Correction: Tunable two-dimensional interfacial coupling in molecular heterostructures. Nature Communications. 8: 1699. PMID 29150607 DOI: 10.1038/S41467-017-01767-Y  0.549
2017 Chen M, Ko HY, Remsing RC, Calegari Andrade MF, Santra B, Sun Z, Selloni A, Car R, Klein ML, Perdew JP, Wu X. Ab initio theory and modeling of water. Proceedings of the National Academy of Sciences of the United States of America. PMID 28973868 DOI: 10.1073/Pnas.1712499114  0.678
2017 Kopitz J, Xiao Q, Ludwig AK, Romero A, Michalak M, Sherman SE, Zhou X, Dazen C, Vértesy S, Kaltner H, Klein ML, Gabius HJ, Percec V. Programmable Glycan-Presentation of Glycodendrimersomes and Cells React with Engineered Human Lectins to Unveil Cell-Surface Sugar Functionality. Angewandte Chemie (International Ed. in English). PMID 28940633 DOI: 10.1002/Anie.201708237  0.582
2017 Xu B, Chakraborty H, Yadav VK, Zhang Z, Klein ML, Ren S. Tunable two-dimensional interfacial coupling in molecular heterostructures. Nature Communications. 8: 312. PMID 28827651 DOI: 10.1038/S41467-017-00390-1  0.581
2017 Xiao Q, Sherman SE, Wilner SE, Zhou X, Dazen C, Baumgart T, Reed EH, Hammer DA, Shinoda W, Klein ML, Percec V. Janus dendrimersomes coassembled from fluorinated, hydrogenated, and hybrid Janus dendrimers as models for cell fusion and fission. Proceedings of the National Academy of Sciences of the United States of America. PMID 28784782 DOI: 10.1073/Pnas.1708380114  0.587
2017 Yadav VK, Klein ML. Probing the dynamics of N-methylacetamide in methanol via ab initio molecular dynamics. Physical Chemistry Chemical Physics : Pccp. PMID 28470307 DOI: 10.1039/C7Cp00690J  0.622
2017 Carnevale V, Klein ML. Small molecule modulation of voltage gated sodium channels. Current Opinion in Structural Biology. 43: 156-162. PMID 28363194 DOI: 10.1016/J.Sbi.2017.02.002  0.694
2017 Jishkariani D, MacDermaid CM, Timsina YN, Grama S, Gillani SS, Divar M, Yadavalli SS, Moussodia RO, Leowanawat P, Berrios Camacho AM, Walter R, Goulian M, Klein ML, Percec V. Self-interrupted synthesis of sterically hindered aliphatic polyamide dendrimers. Proceedings of the National Academy of Sciences of the United States of America. PMID 28270599 DOI: 10.1073/Pnas.1700922114  0.453
2017 Kang Q, Vernisse L, Remsing RC, Thenuwara AC, Shumlas SL, McKendry IG, Klein ML, Borguet E, Zdilla MJ, Strongin DR. Effect of interlayer spacing on the activity of layered manganese oxide bilayer catalysts for the oxygen evolution reaction. Journal of the American Chemical Society. PMID 28085268 DOI: 10.1021/Jacs.6B09184  0.655
2017 Sun Z, Chen M, Zheng L, Wang J, Santra B, Shen H, Xu L, Kang W, Klein ML, Wu X. X-ray absorption of liquid water by advanced ab initio methods Physical Review B. 96. DOI: 10.1103/Physrevb.96.104202  0.333
2017 Remsing RC, Klein ML, Sun J. Dependence of the structure and dynamics of liquid silicon on the choice of density functional approximation Physical Review B. 96. DOI: 10.1103/Physrevb.96.024203  0.67
2017 Remsing RC, Klein ML. Solvation dynamics in water confined within layered manganese dioxide Chemical Physics Letters. 683: 478-482. DOI: 10.1016/J.Cplett.2017.02.082  0.676
2017 Delemotte L, van Keulen S, Roethlisberger U, Gianti E, Carnevale V, Klein ML. Does Proton Conduction in the Voltage-Gated Proton Channel hH V 1 Involve Grotthus Hopping via Acidic Residues? Biophysical Journal. 112: 163a-164a. DOI: 10.1016/J.Bpj.2016.11.899  0.77
2016 Xiao Q, Wang Z, Williams D, Leowanawat P, Peterca M, Sherman SE, Zhang S, Hammer DA, Heiney PA, King SR, Markovitz DM, André S, Gabius HJ, Klein ML, Percec V. Why Do Membranes of Some Unhealthy Cells Adopt a Cubic Architecture? Acs Central Science. 2: 943-953. PMID 28058284 DOI: 10.1021/Acscentsci.6B00284  0.581
2016 Xu B, Chakraborty H, Remsing RC, Klein ML, Ren S. A Free-Standing Molecular Spin-Charge Converter for Ubiquitous Magnetic-Energy Harvesting and Sensing. Advanced Materials (Deerfield Beach, Fla.). PMID 27996176 DOI: 10.1002/Adma.201605150  0.637
2016 Gianti E, Delemotte L, Klein ML, Carnevale V. On the role of water density fluctuations in the inhibition of a proton channel. Proceedings of the National Academy of Sciences of the United States of America. PMID 27956641 DOI: 10.1073/Pnas.1609964114  0.823
2016 Peterca M, Imam MR, Hudson SD, Partridge BE, Sahoo D, Heiney PA, Klein ML, Percec V. Complex Arrangement of Orthogonal Nanoscale Columns via a Supramolecular Orientational Memory Effect. Acs Nano. 10: 10480-10488. PMID 27934071 DOI: 10.1021/Acsnano.6B06419  0.431
2016 Bejagam KK, Remsing RC, Klein ML, Balasubramanian S. Understanding the self-assembly of amino ester-based benzene-1,3,5-tricarboxamides using molecular dynamics simulations. Physical Chemistry Chemical Physics : Pccp. PMID 27901138 DOI: 10.1039/C6Cp06742E  0.787
2016 Kinde MN, Bondarenko V, Granata D, Bu W, Grasty KC, Loll PJ, Carnevale V, Klein ML, Eckenhoff RG, Tang P, Xu Y. Fluorine-19 NMR and computational quantification of isoflurane binding to the voltage-gated sodium channel NaChBac. Proceedings of the National Academy of Sciences of the United States of America. PMID 27856739 DOI: 10.1073/Pnas.1609939113  0.792
2016 van Keulen SC, Gianti E, Carnevale V, Klein ML, Rothlisberger U, Delemotte L. Does Proton Conduction in the Voltage-Gated H+ Channel hHv1 Involve Grotthuss-Like Hopping via Acidic Residues? The Journal of Physical Chemistry. B. PMID 27801578 DOI: 10.1021/Acs.Jpcb.6B08339  0.807
2016 Xiao Q, Rubien JD, Wang Z, Reed EH, Hammer DA, Sahoo D, Heiney PA, Yadavalli SS, Goulian M, Wilner SE, Baumgart T, Vinogradov SA, Klein ML, Percec V. Self-Sorting and Co-Assembly of Fluorinated, Hydrogenated, and Hybrid Janus Dendrimers into Dendrimersomes. Journal of the American Chemical Society. PMID 27580315 DOI: 10.1021/Jacs.6B08069  0.57
2016 Sun J, Remsing RC, Zhang Y, Sun Z, Ruzsinszky A, Peng H, Yang Z, Paul A, Waghmare U, Wu X, Klein ML, Perdew JP. Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional. Nature Chemistry. 8: 831-6. PMID 27554409 DOI: 10.1038/Nchem.2535  0.664
2016 Thenuwara AC, Cerkez EB, Shumlas SL, Attanayake NH, McKendry IG, Frazer L, Borguet E, Kang Q, Remsing RC, Klein ML, Zdilla MJ, Strongin DR. Nickel Confined in the Interlayer Region of Birnessite: an Active Electrocatalyst for Water Oxidation. Angewandte Chemie (International Ed. in English). PMID 27151204 DOI: 10.1002/Anie.201601935  0.664
2016 Xiao Q, Yadavalli SS, Zhang S, Sherman SE, Fiorin E, da Silva L, Wilson DA, Hammer DA, André S, Gabius HJ, Klein ML, Goulian M, Percec V. Bioactive cell-like hybrids coassembled from (glyco)dendrimersomes with bacterial membranes. Proceedings of the National Academy of Sciences of the United States of America. PMID 26884210 DOI: 10.1073/Pnas.1525589113  0.571
2016 Xiao Q, Zhang S, Wang Z, Sherman SE, Moussodia RO, Peterca M, Muncan A, Williams DR, Hammer DA, Vértesy S, André S, Gabius HJ, Klein ML, Percec V. Onion-like glycodendrimersomes from sequence-defined Janus glycodendrimers and influence of architecture on reactivity to a lectin. Proceedings of the National Academy of Sciences of the United States of America. PMID 26787853 DOI: 10.1073/Pnas.1524976113  0.578
2016 Tarek M, Delemotte L, Kasimova M, Klein ML, Carnevale V. In-Silico Electrophysiology: On the Activation of Voltage-Gated Ion Channels using Molecular Dynamics Simulations Biophysical Journal. 110: 107a. DOI: 10.1016/J.Bpj.2015.11.633  0.82
2016 Remsing RC, Waghmare UV, Klein ML. Thermal Ripples in Model Molybdenum Disulfide Monolayers Zeitschrift FüR Anorganische Und Allgemeine Chemie. 643: 152-154. DOI: 10.1002/Zaac.201600373  0.615
2015 Mohamed SM, Elokely KM, Bachkeet EY, Bayoumib SA, Carnevale V, Klein ML, Cutler SJ, Ross SA. New Glycosides and Trypanocidal Metabolites from Vangueria edulis. Natural Product Communications. 10: 1897-900. PMID 26749819 DOI: 10.1177/1934578X1501001121  0.632
2015 MacDermaid CM, Kashyap HK, DeVane RH, Shinoda W, Klauda JB, Klein ML, Fiorin G. Molecular dynamics simulations of cholesterol-rich membranes using a coarse-grained force field for cyclic alkanes. The Journal of Chemical Physics. 143: 243144. PMID 26723629 DOI: 10.1063/1.4937153  0.641
2015 Kawamoto S, Klein ML, Shinoda W. Coarse-grained molecular dynamics study of membrane fusion: Curvature effects on free energy barriers along the stalk mechanism. The Journal of Chemical Physics. 143: 243112. PMID 26723597 DOI: 10.1063/1.4933087  0.315
2015 Elokely K, Velisetty P, Delemotte L, Palovcak E, Klein ML, Rohacs T, Carnevale V. Understanding TRPV1 activation by ligands: Insights from the binding modes of capsaicin and resiniferatoxin. Proceedings of the National Academy of Sciences of the United States of America. PMID 26719417 DOI: 10.1073/Pnas.1517288113  0.796
2015 Thomaston JL, Alfonso-Prieto M, Woldeyes RA, Fraser JS, Klein ML, Fiorin G, DeGrado WF. High-resolution structures of the M2 channel from influenza A virus reveal dynamic pathways for proton stabilization and transduction. Proceedings of the National Academy of Sciences of the United States of America. 112: 14260-5. PMID 26578770 DOI: 10.1073/Pnas.1518493112  0.379
2015 Remsing RC, McKendry IG, Strongin DR, Klein ML, Zdilla MJ. Frustrated Solvation Structures Can Enhance Electron Transfer Rates. The Journal of Physical Chemistry Letters. PMID 26573339 DOI: 10.1021/Acs.Jpclett.5B02277  0.681
2015 Dong H, Li W, Sun J, Li S, Klein ML. Understanding the Boron - Nitrogen Interaction and Its Possible Implications in Drug Design. The Journal of Physical Chemistry. B. PMID 26473577 DOI: 10.1021/Acs.Jpcb.5B07783  0.617
2015 Zhang S, Xiao Q, Sherman SE, Muncan A, Ramos Vicente AD, Wang Z, Hammer DA, Williams D, Chen Y, Pochan DJ, Vértesy S, André S, Klein ML, Gabius HJ, Percec V. Glycodendrimersomes from Sequence-Defined Janus Glycodendrimers Reveal High Activity and Sensor Capacity for the Agglutination of Natural Variants of Human Lectins. Journal of the American Chemical Society. PMID 26421463 DOI: 10.1021/Jacs.5B08844  0.596
2015 Tanaka N, Dutrow EV, Miyadera K, Delemotte L, MacDermaid CM, Reinstein SL, Crumley WR, Dixon CJ, Casal ML, Klein ML, Aguirre GD, Tanaka JC, Guziewicz KE. Canine CNGA3 Gene Mutations Provide Novel Insights into Human Achromatopsia-Associated Channelopathies and Treatment. Plos One. 10: e0138943. PMID 26407004 DOI: 10.1371/Journal.Pone.0138943  0.748
2015 Gosselin-Badaroudine P, Moreau A, Delemotte L, Cens T, Collet C, Rousset M, Charnet P, Klein ML, Chahine M. Characterization of the honeybee AmNaV1 channel and tools to assess the toxicity of insecticides. Scientific Reports. 5: 12475. PMID 26202396 DOI: 10.1038/Srep12475  0.739
2015 Palovcak E, Delemotte L, Klein ML, Carnevale V. Comparative sequence analysis suggests a conserved gating mechanism for TRP channels. The Journal of General Physiology. 146: 37-50. PMID 26078053 DOI: 10.1085/Jgp.201411329  0.8
2015 Cournia Z, Allen TW, Andricioaei I, Antonny B, Baum D, Brannigan G, Buchete NV, Deckman JT, Delemotte L, Del Val C, Friedman R, Gkeka P, Hege HC, Hénin J, Kasimova MA, ... ... Klein ML, et al. Membrane Protein Structure, Function, and Dynamics: a Perspective from Experiments and Theory. The Journal of Membrane Biology. 248: 611-40. PMID 26063070 DOI: 10.1007/S00232-015-9802-0  0.765
2015 Zhang S, Moussodia RO, Vértesy S, André S, Klein ML, Gabius HJ, Percec V. Unraveling functional significance of natural variations of a human galectin by glycodendrimersomes with programmable glycan surface. Proceedings of the National Academy of Sciences of the United States of America. 112: 5585-90. PMID 25902539 DOI: 10.1073/Pnas.1506220112  0.458
2015 Zhang S, Moussodia RO, Murzeau C, Sun HJ, Klein ML, Vértesy S, André S, Roy R, Gabius HJ, Percec V. Dissecting molecular aspects of cell interactions using glycodendrimersomes with programmable glycan presentation and engineered human lectins. Angewandte Chemie (International Ed. in English). 54: 4036-40. PMID 25656452 DOI: 10.1002/Anie.201410882  0.451
2015 Moreau A, Gosselin-Badaroudine P, Delemotte L, Klein ML, Chahine M. Gating pore currents are defects in common with two Nav1.5 mutations in patients with mixed arrhythmias and dilated cardiomyopathy. The Journal of General Physiology. 145: 93-106. PMID 25624448 DOI: 10.1085/Jgp.201411304  0.734
2015 Palermo G, Cavalli A, Klein ML, Alfonso-Prieto M, Dal Peraro M, De Vivo M. Catalytic metal ions and enzymatic processing of DNA and RNA. Accounts of Chemical Research. 48: 220-8. PMID 25590654 DOI: 10.1021/Ar500314J  0.718
2015 Paudyal S, Alfonso-Prieto M, Carnevale V, Redhu SK, Klein ML, Nicholson AW. Combined computational and experimental analysis of a complex of ribonuclease III and the regulatory macrodomain protein, YmdB. Proteins. 83: 459-72. PMID 25546632 DOI: 10.1002/Prot.24751  0.665
2015 Delemotte L, Kasimova MA, Klein ML, Tarek M, Carnevale V. Free-energy landscape of ion-channel voltage-sensor-domain activation. Proceedings of the National Academy of Sciences of the United States of America. 112: 124-9. PMID 25535341 DOI: 10.1073/Pnas.1416959112  0.795
2015 Gianti E, Carnevale V, DeGrado WF, Klein ML, Fiorin G. Hydrogen-bonded water molecules in the M2 channel of the influenza A virus guide the binding preferences of ammonium-based inhibitors. The Journal of Physical Chemistry. B. 119: 1173-83. PMID 25353315 DOI: 10.1021/Jp506807Y  0.661
2015 Bankura A, Santra B, DiStasio RA, Swartz CW, Klein ML, Wu X. A systematic study of chloride ion solvation in water using van der Waals inclusive hybrid density functional theory Molecular Physics. DOI: 10.1080/00268976.2015.1059959  0.367
2015 Kasimova MA, Delemotte L, Klein ML, Carnevale V, Tarek M. PIP2 Modifies the Free Energy of the Kv1.2 Voltage-Sensor Activation Biophysical Journal. 108: 120a. DOI: 10.1016/J.Bpj.2014.11.673  0.785
2015 Elokely KM, Palovack E, Delemotte L, Carnevale V, Klein ML. Understanding the Molecular Determinants of Capsaicin Mode of Action Biophysical Journal. 108: 57a. DOI: 10.1016/J.Bpj.2014.11.345  0.803
2015 Delemotte L, Carnevale V, Klein ML, Kasimova MA, Tarek M. Molecular Determinants of Voltage Sensor Domain Activation Biophysical Journal. 108: 427a. DOI: 10.1016/J.Bpj.2014.11.2336  0.801
2015 Granata D, Marsili M, Klein ML, Carnevale V. Sequence Signature of Voltage Sensing Detected via Dimensionality Reduction Techniques Biophysical Journal. 108: 426a. DOI: 10.1016/J.Bpj.2014.11.2330  0.685
2015 Gianti E, Delemotte L, Carnevale V, Tombola F, Tobias D, Klein ML. Unveiling Potential Binding Sites in the Hv1 Four Helix Bundle Biophysical Journal. 108: 424a-425a. DOI: 10.1016/J.Bpj.2014.11.2323  0.815
2015 Carnevale V, Palovcak E, Delemotte L, Klein M. Comparative Sequence Analysis Suggests a Unified Gating Mechanism for TRP Channels Biophysical Journal. 108: 37a. DOI: 10.1016/J.Bpj.2014.11.231  0.797
2015 Yadav VK, MacDermaid C, Fiorin G, Klein ML. Concentration Effect on the Hydrogen-Bond Strength between Small Molecules at the Oil/Water Interface: Application to Coarse-Grained Model Development Biophysical Journal. 108: 243a. DOI: 10.1016/J.Bpj.2014.11.1349  0.593
2015 MacDermaid CM, DeVane RH, Klein ML, Fiorin G. Advanced Modeling of the Human Skin Barrier Biophysical Journal. 108. DOI: 10.1016/J.Bpj.2014.11.1346  0.32
2015 Alfonso-Prieto M, Paudyal S, Redhu SK, Carnevale V, Klein ML, Nicholson AW. Interaction of Ribonuclease III with the Regulatory Macrodomain Protein YmdB Analyzed by Docking Calculations and SPR Experiments Biophysical Journal. 108: 225a. DOI: 10.1016/J.Bpj.2014.11.1241  0.671
2014 MacDermaid CM, DeVane RH, Klein ML, Fiorin G. Dehydration of multilamellar fatty acid membranes: towards a computational model of the stratum corneum. The Journal of Chemical Physics. 141: 22D526. PMID 25494797 DOI: 10.1063/1.4902363  0.304
2014 Ma Z, LeBard DN, Loverde SM, Sharp KA, Klein ML, Discher DE, Finkel TH. TCR triggering by pMHC ligands tethered on surfaces via poly(ethylene glycol) depends on polymer length. Plos One. 9: e112292. PMID 25383949 DOI: 10.1371/Journal.Pone.0112292  0.673
2014 Dong H, Fiorin G, DeGrado WF, Klein ML. Proton release from the histidine-tetrad in the M2 channel of the influenza A virus. The Journal of Physical Chemistry. B. 118: 12644-51. PMID 25317959 DOI: 10.1021/Jp5102225  0.538
2014 Dong H, Klein ML, Fiorin G. Counterion-assisted cation transport in a biological calcium channel. The Journal of Physical Chemistry. B. 118: 9668-76. PMID 25068680 DOI: 10.1021/jp5059897  0.477
2014 Dewan S, Carnevale V, Bankura A, Eftekhari-Bafrooei A, Fiorin G, Klein ML, Borguet E. Structure of water at charged interfaces: a molecular dynamics study. Langmuir : the Acs Journal of Surfaces and Colloids. 30: 8056-65. PMID 24979659 DOI: 10.1021/La5011055  0.663
2014 Zhang S, Sun HJ, Hughes AD, Moussodia RO, Bertin A, Chen Y, Pochan DJ, Heiney PA, Klein ML, Percec V. Self-assembly of amphiphilic Janus dendrimers into uniform onion-like dendrimersomes with predictable size and number of bilayers. Proceedings of the National Academy of Sciences of the United States of America. 111: 9058-63. PMID 24927561 DOI: 10.1073/Pnas.1402858111  0.458
2014 Zhang S, Moussodia RO, Sun HJ, Leowanawat P, Muncan A, Nusbaum CD, Chelling KM, Heiney PA, Klein ML, André S, Roy R, Gabius HJ, Percec V. Mimicking biological membranes with programmable glycan ligands self-assembled from amphiphilic Janus glycodendrimers. Angewandte Chemie (International Ed. in English). 53: 10899-903. PMID 24923471 DOI: 10.1002/Anie.201403186  0.443
2014 Bejagam KK, Fiorin G, Klein ML, Balasubramanian S. Supramolecular polymerization of benzene-1,3,5-tricarboxamide: a molecular dynamics simulation study. The Journal of Physical Chemistry. B. 118: 5218-28. PMID 24780060 DOI: 10.1021/jp502779z  0.742
2014 Barber AF, Carnevale V, Klein ML, Eckenhoff RG, Covarrubias M. Modulation of a voltage-gated Na+ channel by sevoflurane involves multiple sites and distinct mechanisms. Proceedings of the National Academy of Sciences of the United States of America. 111: 6726-31. PMID 24753583 DOI: 10.1073/Pnas.1405768111  0.685
2014 Tanaka N, Delemotte L, Klein ML, Komáromy AM, Tanaka JC. A cyclic nucleotide-gated channel mutation associated with canine daylight blindness provides insight into a role for the S2 segment tri-Asp motif in channel biogenesis. Plos One. 9: e88768. PMID 24586388 DOI: 10.1371/Journal.Pone.0088768  0.745
2014 Palovcak E, Delemotte L, Klein ML, Carnevale V. Evolutionary imprint of activation: the design principles of VSDs. The Journal of General Physiology. 143: 145-56. PMID 24470486 DOI: 10.1085/Jgp.201311103  0.78
2014 Xiao S, Klein ML, LeBard DN, Levine BG, Liang H, MacDermaid CM, Alfonso-Prieto M. Magnesium-dependent RNA binding to the PA endonuclease domain of the avian influenza polymerase. The Journal of Physical Chemistry. B. 118: 873-89. PMID 24404971 DOI: 10.1021/Jp408383G  0.775
2014 Bankura A, Carnevale V, Klein ML. Hydration structure of Na+ and K+ from ab initio molecular dynamics based on modern density functional theory Molecular Physics. 112: 1448-1456. DOI: 10.1080/00268976.2014.905721  0.652
2014 Elokely K, Palovcak E, Delemotte L, Carnevale V, Klein M. The molecular mode of action of the active component of chili pepper Planta Medica. 80. DOI: 10.1055/S-0034-1382625  0.763
2014 Bankura A, Karmakar A, Carnevale V, Chandra A, Klein ML. Structure, dynamics, and spectral diffusion of water from first-principles molecular dynamics Journal of Physical Chemistry C. 118: 29401-29411. DOI: 10.1021/Jp506120T  0.739
2014 Palovcak EJ, Delemotte L, Klein ML, Carnevale V. Genomics-Aided Structural Modeling of an Antiparallel Homodimeric Fluoride Channel Biophysical Journal. 106: 148a. DOI: 10.1016/J.Bpj.2013.11.852  0.803
2014 Stock L, Carnevale V, Treptow W, Klein ML. Characterizing Na+/K+ Permeation Rates through the Bacterial NavAb Sodium Channel Biophysical Journal. 106: 131a-132a. DOI: 10.1016/J.Bpj.2013.11.774  0.702
2014 Alfonso Prieto M, Delemotte L, Klein ML. Interaction of the Inward Rectifier Potassium Channel Kir 2.2 with Phosphatidylserine Biophysical Journal. 106: 99a. DOI: 10.1016/J.Bpj.2013.11.617  0.761
2014 Tanaka N, Delemotte L, Klein ML, Komáromy AM, Tanaka JC. Do Acidic Residues in the Tri-Asp Motif of the CNGA3 S2 Domain Form Required Pairings with Positive Residues of the S1-S4 Bundle? Evidence from Day-Blind Dogs and Insights from a Molecular Model of CNGA3 S1-S6 with Md Simulations Biophysical Journal. 106: 759a. DOI: 10.1016/J.Bpj.2013.11.4178  0.747
2014 Carnevale V, Palovcak E, Delemotte L, Klein M. Networks of Coevolving Residues in Voltage Sensor Domains Biophysical Journal. 106: 743a. DOI: 10.1016/J.Bpj.2013.11.4092  0.784
2014 Kashyap HK, Klein ML, Fiorin G. Role of Model Proteins on Membrane Fusion Biophysical Journal. 106: 504a. DOI: 10.1016/J.Bpj.2013.11.2821  0.622
2014 Dong H, Fiorin G, Klein ML. Exploring the Role of Pore Waters and Counterions in the Calcium Release-Activated Calcium Channel Conductance with Computation Biophysical Journal. 106: 315a. DOI: 10.1016/J.Bpj.2013.11.1823  0.367
2014 Delemotte L, Kasimova M, Carnevale V, Klein ML, Tarek M. Multi-Dimensional Free Energy Landscape of Voltage Sensor Domain Activation Biophysical Journal. 106: 233a. DOI: 10.1016/J.Bpj.2013.11.1367  0.803
2013 Bankura A, Klein ML, Carnevale V. Proton affinity of the histidine-tryptophan cluster motif from the influenza A virus from ab initio molecular dynamics. Chemical Physics. 422: 156-164. PMID 25914436 DOI: 10.1016/J.Chemphys.2013.03.006  0.708
2013 Ma C, Fiorin G, Carnevale V, Wang J, Lamb RA, Klein ML, Wu Y, Pinto LH, DeGrado WF. Asp44 stabilizes the Trp41 gate of the M2 proton channel of influenza A virus. Structure (London, England : 1993). 21: 2033-41. PMID 24139991 DOI: 10.1016/J.Str.2013.08.029  0.685
2013 Dong H, Fiorin G, Carnevale V, Treptow W, Klein ML. Pore waters regulate ion permeation in a calcium release-activated calcium channel. Proceedings of the National Academy of Sciences of the United States of America. 110: 17332-7. PMID 24101457 DOI: 10.1073/Pnas.1316969110  0.764
2013 Dong H, Fiorin G, Degrado WF, Klein ML. Exploring Histidine Conformations in the M2 Channel Lumen of the Influenza A Virus at Neutral pH via Molecular Simulations. The Journal of Physical Chemistry Letters. 4: 3067-3071. PMID 24069512 DOI: 10.1021/Jz401672H  0.479
2013 Raju SG, Barber AF, LeBard DN, Klein ML, Carnevale V. Exploring Volatile General Anesthetic Binding to a Closed Membrane-Bound Bacterial Voltage-Gated Sodium Channel via Computation Plos Computational Biology. 9. PMID 23785267 DOI: 10.1371/Journal.Pcbi.1003090  0.816
2013 Stock L, Delemotte L, Carnevale V, Treptow W, Klein ML. Conduction in a biological sodium selective channel. The Journal of Physical Chemistry. B. 117: 3782-9. PMID 23452067 DOI: 10.1021/Jp401403B  0.816
2013 Wang J, Wu Y, Ma C, Fiorin G, Wang J, Pinto LH, Lamb RA, Klein ML, Degrado WF. Structure and inhibition of the drug-resistant S31N mutant of the M2 ion channel of influenza A virus. Proceedings of the National Academy of Sciences of the United States of America. 110: 1315-20. PMID 23302696 DOI: 10.1073/Pnas.1216526110  0.339
2013 Bankura A, Carnevale V, Klein ML. Hydration structure of salt solutions from ab initio molecular dynamics Journal of Chemical Physics. 138. PMID 23298049 DOI: 10.1063/1.4772761  0.683
2013 Shinoda W, Discher DE, Klein ML, Loverde SM. Probing the structure of PEGylated-lipid assemblies by coarse-grained molecular dynamics Soft Matter. 9: 11549-11556. DOI: 10.1039/C3Sm52290C  0.342
2013 Stock L, Delemotte L, Carnevale V, Treptow W, Klein ML. Conduction in a biological sodium selective channel Journal of Physical Chemistry B. 117: 3782-3789. DOI: 10.1021/jp401403b  0.641
2013 Bankura A, Klein ML, Carnevale V. Proton affinity of the histidine-tryptophan cluster motif from the influenza A virus from ab initio molecular dynamics Chemical Physics. 422: 156-164. DOI: 10.1016/j.chemphys.2013.03.006  0.639
2013 Stock L, Delemotte L, Carnevale V, Treptow W, Klein ML. Conduction and Selectivity of Ions through a Sodium Channel Biophysical Journal. 104: 173a. DOI: 10.1016/J.Bpj.2012.11.973  0.806
2013 Amaral C, Carnevale V, Klein M, Treptow W. Structural Basis for Activation of Voltage-Gated Cation Channels Biophysical Journal. 104: 137a. DOI: 10.1016/j.bpj.2012.11.781  0.661
2013 Barber AF, Raju SG, Lebard D, Carnevale V, Klein ML, Covarrubias M. Volatile General Anesthetic Interactions with a Bacterial Sodium Channel Biophysical Journal. 104: 136a. DOI: 10.1016/J.Bpj.2012.11.777  0.816
2013 Raju SG, Carnevale V, Lebard DN, Barber AF, Klein ML. Binding of Isoflurane to a Bacterial Voltage-Gated Sodium Channel: Structure and Accessibility of Distinct Interaction Sites Biophysical Journal. 104: 136a. DOI: 10.1016/J.Bpj.2012.11.774  0.811
2013 Gosselin-Badaroudine P, Delemotte L, Moreau A, Klein ML, Chahine M. Investigating the Voltage Sensor Domains of Nav1.4, its Structural and Functional Properties via Histidine Scanning Mutagenesis Biophysical Journal. 104: 133a. DOI: 10.1016/J.Bpj.2012.11.759  0.736
2013 Alfonso-Prieto M, Delemotte L, Klein ML. PIP2-Mediated Gating of the Inward Rectifier Potassium Channel Kir2.2 Biophysical Journal. 104: 431a. DOI: 10.1016/J.Bpj.2012.11.2401  0.76
2013 Delemotte L, Kasimova M, Tarek M, Treptow W, Carnevale V, Klein ML. Voltage Gated Cation Channels Activation: Towards an Ab-Initio Kinetic Model Biophysical Journal. 104: 279a. DOI: 10.1016/J.Bpj.2012.11.1565  0.809
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  0.657
2012 Amaral C, Carnevale V, Klein ML, Treptow W. Exploring conformational states of the bacterial voltage-gated sodium channel NavAb via molecular dynamics simulations Proceedings of the National Academy of Sciences of the United States of America. 109: 21336-21341. PMID 23150565 DOI: 10.1073/Pnas.1218087109  0.718
2012 Gosselin-Badaroudine P, Delemotte L, Moreau A, Klein ML, Chahine M. Gating pore currents and the resting state of Nav1.4 voltage sensor domains Proceedings of the National Academy of Sciences of the United States of America. 109: 19250-19255. PMID 23134726 DOI: 10.1073/Pnas.1217990109  0.758
2012 LeBard DN, Hénin J, Eckenhoff RG, Klein ML, Brannigan G. General anesthetics predicted to block the GLIC pore with micromolar affinity Plos Computational Biology. 8. PMID 22693438 DOI: 10.1371/Journal.Pcbi.1002532  0.807
2012 Delemotte L, Klein ML, Tarek M. Molecular dynamics simulations of voltage-gated cation channels: insights on voltage-sensor domain function and modulation. Frontiers in Pharmacology. 3: 97. PMID 22654756 DOI: 10.3389/Fphar.2012.00097  0.819
2012 Barber AF, Carnevale V, Raju SG, Amaral C, Treptow W, Klein ML. Hinge-bending motions in the pore domain of a bacterial voltage-gated sodium channel Biochimica Et Biophysica Acta - Biomembranes. 1818: 2120-2125. PMID 22579978 DOI: 10.1016/J.Bbamem.2012.05.002  0.707
2012 Shinoda W, DeVane R, Klein ML. Computer simulation studies of self-assembling macromolecules Current Opinion in Structural Biology. 22: 175-186. PMID 22402497 DOI: 10.1016/J.Sbi.2012.01.011  0.321
2012 Jusufi A, LeBard DN, Levine BG, Klein ML. Surfactant concentration effects on micellar properties. The Journal of Physical Chemistry. B. 116: 987-91. PMID 22176156 DOI: 10.1021/Jp2102989  0.771
2012 Lebard DN, Levine BG, Mertmann P, Barr SA, Jusufi A, Sanders S, Klein ML, Panagiotopoulos AZ. Self-assembly of coarse-grained ionic surfactants accelerated by graphics processing units Soft Matter. 8: 2385-2397. DOI: 10.1039/C1Sm06787G  0.772
2012 Chiu CC, Devane RH, Klein ML, Shinoda W, Moore PB, Nielsen SO. Effect of carboxylation on carbon nanotube aqueous dispersibility: A predictive coarse-grained molecular dynamics approach Journal of Physical Chemistry C. 116: 23102-23106. DOI: 10.1021/Jp307545M  0.584
2012 Lebard DN, Levine BG, DeVane R, Shinoda W, Klein ML. Premicelles and monomer exchange in aqueous surfactant solutions above and below the critical micelle concentration Chemical Physics Letters. 522: 38-42. DOI: 10.1016/J.Cplett.2011.11.075  0.769
2012 Fiorin G, Carnevale V, Wang J, Ma C, Wang T, Hu F, Lamb R, Pinto L, Hong M, DeGrado W, Klein M. Mapping Water Density to Design New Blockers Against a Viral Proton Channel Biophysical Journal. 102: 682a. DOI: 10.1016/J.Bpj.2011.11.3708  0.68
2012 Carnevale V, Treptow W, Klein ML. Ion Binding Sites and Hydration in the Selectivity Filter of the Bacterial Sodium Channel Navab Biophysical Journal. 102: 603a. DOI: 10.1016/J.Bpj.2011.11.3287  0.704
2011 Levine BG, LeBard DN, DeVane R, Shinoda W, Kohlmeyer A, Klein ML. Micellization Studied by GPU-Accelerated Coarse-Grained Molecular Dynamics. Journal of Chemical Theory and Computation. 7: 4135-45. PMID 26598358 DOI: 10.1021/Ct2005193  0.784
2011 Bhargava BL, Klein ML. Nanoscale organization in aqueous dicationic ionic liquid solutions. The Journal of Physical Chemistry. B. 115: 10439-46. PMID 21797249 DOI: 10.1021/jp204413n  0.777
2011 Bhargava BL, Yasaka Y, Klein ML. Hydrogen evolution from formic acid in an ionic liquid solvent: a mechanistic study by ab initio molecular dynamics. The Journal of Physical Chemistry. B. 115: 14136-40. PMID 21774513 DOI: 10.1021/jp204007w  0.787
2011 Wang J, Ma C, Fiorin G, Carnevale V, Wang T, Hu F, Lamb RA, Pinto LH, Hong M, Klein ML, DeGrado WF. Molecular dynamics simulation directed rational design of inhibitors targeting drug-resistant mutants of influenza A virus M2. Journal of the American Chemical Society. 133: 12834-41. PMID 21744829 DOI: 10.1021/Ja204969M  0.672
2011 Bhargava BL, Yasaka Y, Klein ML. Computational studies of room temperature ionic liquid-water mixtures. Chemical Communications (Cambridge, England). 47: 6228-41. PMID 21448487 DOI: 10.1039/c1cc10575b  0.767
2011 Delemotte L, Tarek M, Klein ML, Amaral C, Treptow W. Intermediate states of the Kv1.2 voltage sensor from atomistic molecular dynamics simulations Proceedings of the National Academy of Sciences of the United States of America. 108: 6109-6114. PMID 21444776 DOI: 10.1073/Pnas.1102724108  0.806
2011 Alfonso-Prieto M, Oberhofer H, Klein ML, Rovira C, Blumberger J. Proton transfer drives protein radical formation in Helicobacter pylori catalase but not in Penicillium vitale catalase. Journal of the American Chemical Society. 133: 4285-98. PMID 21381757 DOI: 10.1021/Ja1110706  0.697
2011 Donald JE, Zhang Y, Fiorin G, Carnevale V, Slochower DR, Gai F, Klein ML, DeGrado WF. Transmembrane orientation and possible role of the fusogenic peptide from parainfluenza virus 5 (PIV5) in promoting fusion. Proceedings of the National Academy of Sciences of the United States of America. 108: 3958-63. PMID 21321234 DOI: 10.1073/Pnas.1019668108  0.644
2011 Jusufi A, Sanders S, Klein ML, Panagiotopoulos AZ. Implicit-solvent models for micellization: nonionic surfactants and temperature-dependent properties. The Journal of Physical Chemistry. B. 115: 990-1001. PMID 21218830 DOI: 10.1021/Jp108107F  0.302
2011 Khurana E, Devane RH, Dal Peraro M, Klein ML. Computational study of drug binding to the membrane-bound tetrameric M2 peptide bundle from influenza A virus. Biochimica Et Biophysica Acta. 1808: 530-7. PMID 20385097 DOI: 10.1016/J.Bbamem.2010.03.025  0.625
2011 Pantano DA, Moore PB, Klein ML, Discher DE. Raft registration across bilayers in a molecularly detailed model Soft Matter. 7: 8182-8191. DOI: 10.1039/C1Sm05490B  0.322
2011 Shinoda W, Devane R, Klein ML. Coarse-grained force field for ionic surfactants Soft Matter. 7: 6178-6186. DOI: 10.1039/C1Sm05173C  0.345
2011 Jusufi A, Devane RH, Shinoda W, Klein ML. Nanoscale carbon particles and the stability of lipid bilayers Soft Matter. 7: 1139-1146. DOI: 10.1039/C0Sm00963F  0.338
2011 Carnevale V, Treptow W, Klein ML. Sodium Ion Binding Sites and Hydration in the Lumen of a Bacterial Ion Channel from Molecular Dynamics Simulations The Journal of Physical Chemistry Letters. 2: 2504-2508. DOI: 10.1021/JZ2011379  0.674
2011 Levine BG, Lebard DN, Devane R, Shinoda W, Kohlmeyer A, Klein ML. Micellization studied by GPU-accelerated coarse-grained molecular dynamics Journal of Chemical Theory and Computation. 7: 4135-4145. DOI: 10.1021/ct2005193  0.767
2011 Loverde SM, Pantano DA, Christian DA, Mahmud A, Klein ML, Discher DE. Curvature, rigidity, and pattern formation in functional polymer micelles and vesicles-From dynamic visualization to molecular simulation Current Opinion in Solid State and Materials Science. 15: 277-284. DOI: 10.1016/J.Cossms.2011.06.003  0.334
2011 Fiorin G, Donald JE, Zhang Y, Carnevale V, Slochower DR, Gai F, Klein ML, DeGrado WF. Association of Transmembrane Helices in Viral Fusion Peptides Suggests a Protein-Centric Mechanism of Membrane Fusion Biophysical Journal. 100: 633a. DOI: 10.1016/J.Bpj.2010.12.3637  0.655
2011 Brannigan G, Henin J, Eckenhoff R, Klein M. Transmembrane Domain Packing in Cys-Loop Receptors: What Can we Learn from Prokaryotes? Biophysical Journal. 100: 277a. DOI: 10.1016/J.Bpj.2010.12.1722  0.593
2011 LeBard D, Brannigan G, Henin J, Eckenhoff R, Klein M. Dominant Site Involved in Inhibition of Targets by Anesthetics Suggested Through Novel Free Energy Perturbation Calculations Biophysical Journal. 100: 195a. DOI: 10.1016/J.Bpj.2010.12.1282  0.788
2011 He X, Shinoda W, Devane R, Guvench O, Anderson KL, MacKerell AD, Klein ML. Development of a Coarse-Grained Model for the Surfactant Family of Linear Alkylbenzene Sulfonates Biophysical Journal. 100: 147a. DOI: 10.1016/J.Bpj.2010.12.1009  0.487
2010 Sit PH, Migliore A, Ho MH, Klein ML. Quantum Mechanical and Quantum Mechanical/Molecular Mechanical Studies of the Iron-Dioxygen Intermediates and Proton Transfer in Superoxide Reductase. Journal of Chemical Theory and Computation. 6: 2896-909. PMID 26616089 DOI: 10.1021/Ct900599Q  0.609
2010 Hénin J, Fiorin G, Chipot C, Klein ML. Exploring Multidimensional Free Energy Landscapes Using Time-Dependent Biases on Collective Variables. Journal of Chemical Theory and Computation. 6: 35-47. PMID 26614317 DOI: 10.1021/ct9004432  0.748
2010 Bhargava BL, Klein ML. Formation of Interconnected Aggregates in Aqueous Dicationic Ionic Liquid Solutions. Journal of Chemical Theory and Computation. 6: 873-9. PMID 26613314 DOI: 10.1021/ct900674t  0.785
2010 Carnevale V, Fiorin G, Levine BG, Degrado WF, Klein ML. Multiple Proton Confinement in the M2 Channel from the Influenza A Virus. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 114: 20856-20863. PMID 21359105 DOI: 10.1021/Jp107431G  0.783
2010 DeVane R, Jusufi A, Shinoda W, Chiu CC, Nielsen SO, Moore PB, Klein ML. Parametrization and application of a coarse grained force field for benzene/fullerene interactions with lipids. The Journal of Physical Chemistry. B. 114: 16364-72. PMID 21090655 DOI: 10.1021/Jp1070264  0.581
2010 Delemotte L, Treptow W, Klein ML, Tarek M. Effect of sensor domain mutations on the properties of voltage-gated ion channels: molecular dynamics studies of the potassium channel Kv1.2. Biophysical Journal. 99: L72-4. PMID 21044565 DOI: 10.1016/J.Bpj.2010.08.069  0.808
2010 Ho MH, De Vivo M, Dal Peraro M, Klein ML. Understanding the effect of magnesium ion concentration on the catalytic activity of ribonuclease H through computation: Does a third metal binding site modulate endonuclease catalysis? Journal of the American Chemical Society. 132: 13702-13712. PMID 20731347 DOI: 10.1021/Ja102933Y  0.7
2010 Acharya R, Carnevale V, Fiorin G, Levine BG, Polishchuk AL, Balannik V, Samish I, Lamb RA, Pinto LH, DeGrado WF, Klein ML. Structure and mechanism of proton transport through the transmembrane tetrameric M2 protein bundle of the influenza A virus. Proceedings of the National Academy of Sciences of the United States of America. 107: 15075-80. PMID 20689043 DOI: 10.1073/Pnas.1007071107  0.781
2010 Brannigan G, LeBard DN, Hénin J, Eckenhoff RG, Klein ML. Multiple binding sites for the general anesthetic isoflurane identified in the nicotinic acetylcholine receptor transmembrane domain Proceedings of the National Academy of Sciences of the United States of America. 107: 14122-14127. PMID 20660787 DOI: 10.1073/Pnas.1008534107  0.8
2010 He X, Guvench O, Mackerell AD, Klein ML. Atomistic simulation study of linear alkylbenzene sulfonates at the water/air interface. The Journal of Physical Chemistry. B. 114: 9787-94. PMID 20614916 DOI: 10.1021/Jp101860V  0.467
2010 Percec V, Wilson DA, Leowanawat P, Wilson CJ, Hughes AD, Kaucher MS, Hammer DA, Levine DH, Kim AJ, Bates FS, Davis KP, Lodge TP, Klein ML, DeVane RH, Aqad E, et al. Self-assembly of Janus dendrimers into uniform dendrimersomes and other complex architectures. Science (New York, N.Y.). 328: 1009-14. PMID 20489021 DOI: 10.1126/Science.1185547  0.38
2010 Chiu CC, DeVane R, Klein ML, Shinoda W, Moore PB, Nielsen SO. Coarse-grained potential models for phenyl-based molecules: II. Application to fullerenes. The Journal of Physical Chemistry. B. 114: 6394-400. PMID 20426450 DOI: 10.1021/Jp9117375  0.588
2010 DeVane R, Klein ML, Chiu CC, Nielsen SO, Shinoda W, Moore PB. Coarse-grained potential models for phenyl-based molecules: I. Parametrization using experimental data. The Journal of Physical Chemistry. B. 114: 6386-93. PMID 20426449 DOI: 10.1021/Jp9117369  0.555
2010 Balannik V, Carnevale V, Fiorin G, Levine BG, Lamb RA, Klein ML, Degrado WF, Pinto LH. Functional studies and modeling of pore-lining residue mutants of the influenza a virus M2 ion channel. Biochemistry. 49: 696-708. PMID 20028125 DOI: 10.1021/Bi901799K  0.776
2010 Johnson RR, Johnson AT, Klein ML. The nature of DNA-base-carbon-nanotube interactions. Small (Weinheim An Der Bergstrasse, Germany). 6: 31-4. PMID 19943252 DOI: 10.1002/Smll.200901481  0.307
2010 Hénin J, Brannigan G, Dailey WP, Eckenhoff R, Klein ML. An atomistic model for simulations of the general anesthetic isoflurane. The Journal of Physical Chemistry. B. 114: 604-12. PMID 19924847 DOI: 10.1021/Jp9088035  0.783
2010 He X, Shinoda W, Devane R, Klein ML. Exploring the utility of coarse-grained water models for computational studies of interfacial systems Molecular Physics. 108: 2007-2020. DOI: 10.1080/00268976.2010.503197  0.545
2010 He X, Shinoda W, DeVane R, Anderson KL, Klein ML. Paramaterization of a coarse-grained model for linear alkylbenzene sulfonate surfactants and molecular dynamics studies of their self-assembly in aqueous solution Chemical Physics Letters. 487: 71-76. DOI: 10.1016/J.Cplett.2010.01.029  0.543
2010 Brannigan G, Lebard D, Henin J, Eckenhoff R, Klein ML. Multiple Modes of Interaction between the Nicotinic Acetylcholine Receptor and Isoflurane Observed Through Long Time Simulations Biophysical Journal. 98: 134a. DOI: 10.1016/J.Bpj.2009.12.722  0.806
2010 LeBard DN, Brannigan G, Hénin J, Eckenhoff R, Klein ML. Effects of Isoflurane Binding in the Pore of a Ligand-Gated Ion Channel Biophysical Journal. 98: 133a. DOI: 10.1016/J.Bpj.2009.12.719  0.811
2009 Ho MH, Vivo MD, Peraro MD, Klein ML. Unraveling the Catalytic Pathway of Metalloenzyme Farnesyltransferase through QM/MM Computation. Journal of Chemical Theory and Computation. 5: 1657-66. PMID 26609858 DOI: 10.1021/Ct8004722  0.533
2009 Balasubramanian S, Kohlmeyer A, Klein ML. Ab initio molecular dynamics study of supercritical carbon dioxide including dispersion corrections. The Journal of Chemical Physics. 131: 144506. PMID 19831451 DOI: 10.1063/1.3245962  0.732
2009 Vedula LS, Brannigan G, Economou NJ, Xi J, Hall MA, Liu R, Rossi MJ, Dailey WP, Grasty KC, Klein ML, Eckenhoff RG, Loll PJ. A unitary anesthetic binding site at high resolution. The Journal of Biological Chemistry. 284: 24176-84. PMID 19605349 DOI: 10.1074/Jbc.M109.017814  0.581
2009 Bhargava BL, Klein ML. Initial stages of aggregation in aqueous solutions of ionic liquids: molecular dynamics studies. The Journal of Physical Chemistry. B. 113: 9499-505. PMID 19537746 DOI: 10.1021/jp903560y  0.785
2009 Hénin J, Shinoda W, Klein ML. Models for phosphatidylglycerol lipids put to a structural test. The Journal of Physical Chemistry. B. 113: 6958-63. PMID 19371035 DOI: 10.1021/jp900645z  0.691
2009 Butts CA, Xi J, Brannigan G, Saad AA, Venkatachalan SP, Pearce RA, Klein ML, Eckenhoff RG, Dmochowski IJ. Identification of a fluorescent general anesthetic, 1-aminoanthracene. Proceedings of the National Academy of Sciences of the United States of America. 106: 6501-6. PMID 19346473 DOI: 10.1073/Pnas.0810590106  0.509
2009 Treptow W, Tarek M, Klein ML. Initial response of the potassium channel voltage sensor to a transmembrane potential Journal of the American Chemical Society. 131: 2107-2109. PMID 19175309 DOI: 10.1021/Ja807330G  0.592
2009 Ho MH, Klein ML, Kuo IF. Bulk and interfacial aqueous fluoride: an investigation via first principles molecular dynamics. The Journal of Physical Chemistry. A. 113: 2070-4. PMID 19173578 DOI: 10.1021/Jp808735X  0.578
2009 Khurana E, Dal Peraro M, DeVane R, Vemparala S, DeGrado WF, Klein ML. Molecular dynamics calculations suggest a conduction mechanism for the M2 proton channel from influenza A virus. Proceedings of the National Academy of Sciences of the United States of America. 106: 1069-74. PMID 19144924 DOI: 10.1073/Pnas.0811720106  0.606
2009 Bhargava BL, Klein ML. Molecular dynamics studies of cation aggregation in the room temperature ionic liquid [C10mim][Br] in aqueous solution. The Journal of Physical Chemistry. A. 113: 1898-904. PMID 18855371 DOI: 10.1021/jp8068865  0.796
2009 Ho MH, De Vivo M, Peraro MD, Klein ML. Unraveling the catalytic pathway of metalloenzyme farnesyltransferase through QM/MM computation Journal of Chemical Theory and Computation. 5: 1657-1666. DOI: 10.1021/ct8004722  0.478
2008 Brannigan G, Hénin J, Law R, Eckenhoff R, Klein ML. Embedded cholesterol in the nicotinic acetylcholine receptor Proceedings of the National Academy of Sciences of the United States of America. 105: 14418-14423. PMID 18768796 DOI: 10.1073/Pnas.0803029105  0.776
2008 De Vivo M, Dal Peraro M, Klein ML. Phosphodiester cleavage in ribonuclease H occurs via an associative two-metal-aided catalytic mechanism Journal of the American Chemical Society. 130: 10955-10962. PMID 18662000 DOI: 10.1021/ja8005786  0.577
2008 Bhargava BL, Balasubramanian S, Klein ML. Modelling room temperature ionic liquids. Chemical Communications (Cambridge, England). 3339-51. PMID 18633489 DOI: 10.1039/B805384G  0.79
2008 Domene C, Klein ML, Branduardi D, Gervasio FL, Parrinello M. Conformational changes and gating at the selectivity filter of potassium channels. Journal of the American Chemical Society. 130: 9474-80. PMID 18588293 DOI: 10.1021/Ja801792G  0.401
2008 Hénin J, Shinoda W, Klein ML. United-atom acyl chains for CHARMM phospholipids. The Journal of Physical Chemistry. B. 112: 7008-15. PMID 18481889 DOI: 10.1021/jp800687p  0.676
2008 Calhoun JR, Liu W, Spiegel K, Dal Peraro M, Klein ML, Valentine KG, Wand AJ, DeGrado WF. Solution NMR structure of a designed metalloprotein and complementary molecular dynamics refinement. Structure (London, England : 1993). 16: 210-5. PMID 18275812 DOI: 10.1016/J.Str.2007.11.011  0.611
2008 Bhargava BL, Klein ML, Balasubramanian S. Structural correlations and charge ordering in a room-temperature ionic liquid. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 9: 67-70. PMID 18098251 DOI: 10.1002/cphc.200700666  0.771
2008 Spiegel K, Magistrato A, Maurer P, Ruggerone P, Rothlisberger U, Carloni P, Reedijk J, Klein ML. Parameterization of azole-bridged dinuclear platinum anticancer drugs via a QM/MM force matching procedure. Journal of Computational Chemistry. 29: 38-49. PMID 17705162 DOI: 10.1002/Jcc.20739  0.743
2007 Bhargava BL, Devane R, Klein ML, Balasubramanian S. Nanoscale organization in room temperature ionic liquids: a coarse grained molecular dynamics simulation study. Soft Matter. 3: 1395-1400. PMID 32900119 DOI: 10.1039/b710801j  0.791
2007 Blumberger J, Lamoureux G, Klein ML. Peptide Hydrolysis in Thermolysin:  Ab Initio QM/MM Investigation of the Glu143-Assisted Water Addition Mechanism. Journal of Chemical Theory and Computation. 3: 1837-50. PMID 26627626 DOI: 10.1021/Ct7000792  0.716
2007 Ensing B, Nielsen SO, Moore PB, Klein ML, Parrinello M. Energy Conservation in Adaptive Hybrid Atomistic/Coarse-Grain Molecular Dynamics. Journal of Chemical Theory and Computation. 3: 1100-5. PMID 26627429 DOI: 10.1021/Ct600323N  0.629
2007 Rao N, Holerca MN, Klein ML, Pophristic V. Computational study of the Zr4+ tetranuclear polymer, [Zr4(OH)8(H2O)16]8+. The Journal of Physical Chemistry. A. 111: 11395-9. PMID 17944442 DOI: 10.1021/Jp0734880  0.709
2007 Spiegel K, Magistrato A, Carloni P, Reedijk J, Klein ML. Azole-bridged diplatinum anticancer compounds. Modulating DNA flexibility to escape repair mechanism and avoid cross resistance. The Journal of Physical Chemistry. B. 111: 11873-6. PMID 17927270 DOI: 10.1021/Jp0762323  0.724
2007 Simon C, Ciccotti G, Klein ML. Computing the acidity of liquids via ab initio molecular dynamics. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 8: 2072-6. PMID 17722221 DOI: 10.1002/Cphc.200700250  0.51
2007 Dal Peraro M, Vila AJ, Carloni P, Klein ML. Role of zinc content on the catalytic efficiency of B1 metallo beta-lactamases. Journal of the American Chemical Society. 129: 2808-16. PMID 17305336 DOI: 10.1021/Ja0657556  0.646
2007 De Vivo M, Ensing B, Dal Peraro M, Gomez GA, Christianson DW, Klein ML. Proton shuttles and phosphatase activity in soluble epoxide hydrolase. Journal of the American Chemical Society. 129: 387-94. PMID 17212419 DOI: 10.1021/Ja066150C  0.607
2007 Blumberger J, Klein ML. Reorganization free energies for long-range electron transfer in a porphyrin-binding four-helix bundle protein. Journal of the American Chemical Society. 128: 13854-67. PMID 17044714 DOI: 10.1021/Ja063852T  0.702
2007 Ivanov I, Chen B, Raugei S, Klein ML. Relative pKa values from first-principles molecular dynamics: the case of histidine deprotonation. The Journal of Physical Chemistry. B. 110: 6365-71. PMID 16553455 DOI: 10.1021/Jp056750I  0.79
2007 Blumberger J, Lamoureux G, Klein ML. Peptide hydrolysis in thermolysin: Ab initio QM/MM investigation of the Glu143-assisted water addition mechanism Journal of Chemical Theory and Computation. 3: 1837-1850. DOI: 10.1021/ct7000792  0.685
2007 Ensing B, Nielsen SO, Moore PB, Klein ML, Parrinello M. Energy conservation in adaptive hybrid atomistic/coarse-grain molecular dynamics Journal of Chemical Theory and Computation. 3: 1100-1105. DOI: 10.1021/ct600323n  0.619
2007 Simon C, Ciccotti G, Klein ML. Computing the acidity of liquids via Ab initio molecular dynamics Chemphyschem. 8: 2072-2076. DOI: 10.1002/cphc.200700250  0.501
2007 Nielsen SO, Ensing B, Moore PB, Klein ML. Coarse Grained-to-Atomistic Mapping Algorithm: A Tool for Multiscale Simulations Multiscale Simulation Methods For Nanomaterials. 73-88. DOI: 10.1002/9780470191675.ch5  0.499
2006 Lopez CF, Nielsen SO, Srinivas G, Degrado WF, Klein ML. Probing Membrane Insertion Activity of Antimicrobial Polymers via Coarse-grain Molecular Dynamics. Journal of Chemical Theory and Computation. 2: 649-655. PMID 18985168 DOI: 10.1021/Ct050298P  0.535
2006 Khurana E, Nielsen SO, Klein ML. Gemini surfactants at the air/water interface: a fully atomistic molecular dynamics study. The Journal of Physical Chemistry. B. 110: 22136-42. PMID 17078649 DOI: 10.1021/Jp063343D  0.544
2006 Khurana E, Nielsen SO, Ensing B, Klein ML. Self-assembling cyclic peptides: molecular dynamics studies of dimers in polar and nonpolar solvents. The Journal of Physical Chemistry. B. 110: 18965-72. PMID 16986891 DOI: 10.1021/Jp057471Y  0.562
2006 Gervasio FL, Parrinello M, Ceccarelli M, Klein ML. Exploring the gating mechanism in the ClC chloride channel via metadynamics. Journal of Molecular Biology. 361: 390-8. PMID 16843488 DOI: 10.1016/J.Jmb.2006.06.034  0.44
2006 Bucher D, Raugei S, Guidoni L, Dal Peraro M, Rothlisberger U, Carloni P, Klein ML. Polarization effects and charge transfer in the KcsA potassium channel. Biophysical Chemistry. 124: 292-301. PMID 16737771 DOI: 10.1016/J.Bpc.2006.04.008  0.798
2006 Vemparala S, Ivanov I, Pophristic V, Spiegel K, Klein ML. Ab initio calculations of intramolecular parameters for a class of arylamide polymers. Journal of Computational Chemistry. 27: 693-700. PMID 16634095 DOI: 10.1002/Jcc.20382  0.747
2006 Blumberger J, Ensing B, Klein ML. Formamide hydrolysis in alkaline aqueous solution: Insight from ab initio metadynamics calculations Angewandte Chemie - International Edition. 45: 2893-2897. PMID 16568485 DOI: 10.1002/Anie.200600283  0.684
2006 Pophristic V, Vemparala S, Ivanov I, Liu Z, Klein ML, DeGrado WF. Controlling the shape and flexibility of arylamides: a combined ab initio, ab initio molecular dynamics, and classical molecular dynamics study. The Journal of Physical Chemistry. B. 110: 3517-26. PMID 16494407 DOI: 10.1021/Jp054306+  0.767
2006 Ensing B, De Vivo M, Liu Z, Moore P, Klein ML. Metadynamics as a tool for exploring free energy landscapes of chemical reactions. Accounts of Chemical Research. 39: 73-81. PMID 16489726 DOI: 10.1021/Ar040198I  0.314
2006 Blumberger J, Tavernelli I, Klein ML, Sprik M. Diabatic free energy curves and coordination fluctuations for the aqueous Ag+Ag2+ redox couple: a biased Born-Oppenheimer molecular dynamics investigation. The Journal of Chemical Physics. 124: 64507. PMID 16483220 DOI: 10.1063/1.2162881  0.784
2006 Ivanov I, Vemparala S, Pophristic V, Kuroda K, DeGrado WF, McCammon JA, Klein ML. Characterization of nonbiological antimicrobial polymers in aqueous solution and at water-lipid interfaces from all-atom molecular dynamics. Journal of the American Chemical Society. 128: 1778-9. PMID 16464062 DOI: 10.1021/Ja0564665  0.767
2006 Srinivas G, Nielsen SO, Moore PB, Klein ML. Molecular dynamics simulations of surfactant self-organization at a solid-liquid interface. Journal of the American Chemical Society. 128: 848-53. PMID 16417374 DOI: 10.1021/Ja054846K  0.565
2006 Blumberger J, Klein ML. Revisiting the free energy profile for the nucleophilic attack of hydroxide on formamide in aqueous solution Chemical Physics Letters. 422: 210-217. DOI: 10.1016/J.Cplett.2006.02.035  0.705
2006 Ortiz V, Nielsen SO, Klein ML, Discher DE. Computer simulation of aqueous block copolymer assemblies: Length scales and methods Journal of Polymer Science, Part B: Polymer Physics. 44: 1907-1918. DOI: 10.1002/Polb.20836  0.557
2005 Ortiz V, Nielsen SO, Discher DE, Klein ML, Lipowsky R, Shillcock J. Dissipative particle dynamics simulations of polymersomes. The Journal of Physical Chemistry. B. 109: 17708-14. PMID 16853266 DOI: 10.1021/Jp0512762  0.558
2005 Ensing B, Laio A, Parrinello M, Klein ML. A recipe for the computation of the free energy barrier and the lowest free energy path of concerted reactions. The Journal of Physical Chemistry. B. 109: 6676-87. PMID 16851750 DOI: 10.1021/Jp045571I  0.592
2005 Chen B, Siepmann JI, Klein ML. Simulating vapor-liquid nucleation of water: A combined histogram-reweighting and aggregation-volume-bias Monte Carlo investigation for fixed-charge and polarizable models. The Journal of Physical Chemistry. A. 109: 1137-45. PMID 16833423 DOI: 10.1021/Jp0463722  0.467
2005 Nielsen SO, Srinivas G, Klein ML. Incorporating a hydrophobic solid into a coarse grain liquid framework: graphite in an aqueous amphiphilic environment. The Journal of Chemical Physics. 123: 124907. PMID 16392527 DOI: 10.1063/1.2009734  0.546
2005 Choi S, Clements DJ, Pophristic V, Ivanov I, Vemparala S, Bennett JS, Klein ML, Winkler JD, DeGrado WF. The design and evaluation of heparin-binding foldamers. Angewandte Chemie (International Ed. in English). 44: 6685-9. PMID 16094685 DOI: 10.1002/Anie.200501279  0.714
2005 Nielsen SO, Srinivas G, Lopez CF, Klein ML. Modeling surfactant adsorption on hydrophobic surfaces. Physical Review Letters. 94: 228301. PMID 16090439 DOI: 10.1103/PhysRevLett.94.228301  0.518
2005 Dal Peraro M, Raugei S, Carloni P, Klein ML. Solute-solvent charge transfer in aqueous solution. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 6: 1715-8. PMID 16080223 DOI: 10.1002/Cphc.200500039  0.784
2005 Ortiz V, Nielsen SO, Klein ML, Discher DE. Unfolding a linker between helical repeats. Journal of Molecular Biology. 349: 638-47. PMID 15896349 DOI: 10.1016/J.Jmb.2005.03.086  0.554
2005 Nielsen SO, Ensing B, Ortiz V, Moore PB, Klein ML. Lipid bilayer perturbations around a transmembrane nanotube: a coarse grain molecular dynamics study. Biophysical Journal. 88: 3822-8. PMID 15778436 DOI: 10.1529/Biophysj.104.057703  0.548
2005 Ivanov I, Klein ML. Dynamical flexibility and proton transfer in the arginase active site probed by ab initio molecular dynamics. Journal of the American Chemical Society. 127: 4010-20. PMID 15771538 DOI: 10.1021/Ja043693I  0.554
2005 Lopez CF, Nielsen SO, Ensing B, Moore PB, Klein ML. Structure and dynamics of model pore insertion into a membrane. Biophysical Journal. 88: 3083-94. PMID 15722425 DOI: 10.1529/Biophysj.104.053769  0.541
2005 Raugei S, Klein ML. On the quantum nature of an excess proton in liquid hydrogen fluoride. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 5: 1569-76. PMID 15535556 DOI: 10.1002/CPHC.200400198  0.748
2005 Choi S, Clements DJ, Pophristic V, Ivanov I, Vemparala S, Bennett JS, Klein ML, Winkler JD, DeGrado WF. Cover Picture: The Design and Evaluation of Heparin-Binding Foldamers (Angew. Chem. Int. Ed. 41/2005) Angewandte Chemie International Edition. 44: 6599-6599. DOI: 10.1002/Anie.200590137  0.717
2005 Choi S, Clements DJ, Pophristic V, Ivanov I, Vemparala S, Bennett JS, Klein ML, Winkler JD, DeGrado WF. Titelbild: The Design and Evaluation of Heparin-Binding Foldamers (Angew. Chem. 41/2005) Angewandte Chemie. 117: 6757-6757. DOI: 10.1002/Ange.200590136  0.716
2004 Nielsen SO, Lopez CF, Ivanov I, Moore PB, Shelley JC, Klein ML. Transmembrane peptide-induced lipid sorting and mechanism of Lalpha-to-inverted phase transition using coarse-grain molecular dynamics. Biophysical Journal. 87: 2107-15. PMID 15454415 DOI: 10.1529/Biophysj.104.040311  0.671
2004 Raugei S, Klein ML. Nuclear quantum effects and hydrogen bonding in liquids. Journal of the American Chemical Society. 125: 8992-3. PMID 15369337 DOI: 10.1021/JA0351995  0.72
2004 Ensing B, Laio A, Gervasio FL, Parrinello M, Klein ML. A minimum free energy reaction path for the E2 reaction between fluoro ethane and a fluoride ion. Journal of the American Chemical Society. 126: 9492-3. PMID 15291524 DOI: 10.1021/Ja048285T  0.587
2004 Lopez CF, Nielsen SO, Moore PB, Klein ML. Understanding nature's design for a nanosyringe. Proceedings of the National Academy of Sciences of the United States of America. 101: 4431-4. PMID 15070735 DOI: 10.1073/Pnas.0400352101  0.567
2004 Ivanov I, Klein ML. First principles computational study of the active site of arginase. Proteins. 54: 1-7. PMID 14705018 DOI: 10.1002/Prot.10572  0.531
2004 Nielsen SO, Lopez CF, Srinivas G, Klein ML. Coarse grain models and the computer simulation of soft materials Journal of Physics Condensed Matter. 16. DOI: 10.1088/0953-8984/16/15/R03  0.516
2004 Pophristic V, Balagurusamy VSK, Klein ML. Structure and dynamics of the aluminum chlorohydrate polymer Al13O4(OH)24(H2O)12Cl7 Physical Chemistry Chemical Physics. 6: 919. DOI: 10.1039/B310882A  0.707
2004 Kuo IFW, Mundy CJ, McGrath MJ, Siepmann JI, VandeVondele J, Sprik M, Hutter J, Chen B, Klein ML, Mohamed F, Krack M, Parrinello M. Liquid water from first principles: Investigation of different sampling approaches Journal of Physical Chemistry B. 108: 12990-12998. DOI: 10.1021/Jp047788I  0.803
2004 Srinivas G, Shelley JC, Nielsen SO, Discher DE, Klein ML. Simulation of diblock copolymer self-assembly, using a coarse-grain model Journal of Physical Chemistry B. 108: 8153-8160. DOI: 10.1021/Jp037842F  0.556
2004 Lopez CF, Nielsen SO, Klein ML, Moore PB. Hydrogen Bonding Structure and Dynamics of Water at the Dimyristoylphosphatidylcholine Lipid Bilayer Surface from a Molecular Dynamics Simulation† The Journal of Physical Chemistry B. 108: 6603-6610. DOI: 10.1021/Jp037618Q  0.542
2004 Pophristic V, Klein ML, Holerca MN. Modeling small aluminum chlorohydrate polymers Journal of Physical Chemistry A. 108: 113-120. DOI: 10.1021/Jp0360422  0.694
2004 Pophristic V, Balagurusamy VSK, Klein ML. Structure and dynamics of the aluminum chlorohydrate polymer Al 13O4(OH)24(H2O)12Cl 7 Physical Chemistry Chemical Physics. 6: 919-923.  0.679
2003 Chen B, Ivanov I, Klein ML, Parrinello M. Hydrogen bonding in water. Physical Review Letters. 91: 215503. PMID 14683314 DOI: 10.1103/Physrevlett.91.215503  0.616
2003 Chen B, Siepmann JI, Klein ML. Simulating the nucleation of water/ethanol and water/n-nonane mixtures: mutual enhancement and two-pathway mechanism. Journal of the American Chemical Society. 125: 3113-8. PMID 12617679 DOI: 10.1021/Ja029006+  0.433
2003 Papoian GA, DeGrado WF, Klein ML. Probing the configurational space of a metalloprotein core: an ab initio molecular dynamics study of Duo Ferro 1 binuclear Zn cofactor. Journal of the American Chemical Society. 125: 560-9. PMID 12517172 DOI: 10.1021/Ja028161L  0.588
2003 Ivanov I, Klein ML. Deprotonation of a histidine residue in aqueous solution using constrained ab initio molecular dynamics. Journal of the American Chemical Society. 124: 13380-1. PMID 12418879 DOI: 10.1021/Ja027972M  0.565
2003 Nielsen SO, Lopez CF, Srinivas G, Klein ML. A coarse grain model for n-alkanes parameterized from surface tension data Journal of Chemical Physics. 119: 7043-7049. DOI: 10.1063/1.1607955  0.486
2003 Chen B, Siepmann JI, Karaborni S, Klein ML. Vapor−Liquid and Vapor−Solid Phase Equilibria of Fullerenes:  The Role of the Potential Shape on the Triple Point The Journal of Physical Chemistry B. 107: 12320-12323. DOI: 10.1021/Jp0361069  0.437
2003 Nielsen SO, Lopez CF, Moore PB, Shelley JC, Klein ML. Molecular Dynamics Investigations of Lipid Langmuir Monolayers Using a Coarse-Grain Model The Journal of Physical Chemistry B. 107: 13911-13917. DOI: 10.1021/Jp035262C  0.55
2003 Magistrato A, DeGrado WF, Laio A, Rothlisberger U, VandeVondele J, Klein ML. Characterization of the Dizinc Analogue of the Synthetic Diiron Protein DF1 Using ab Initio and Hybrid Quantum/Classical Molecular Dynamics Simulations The Journal of Physical Chemistry B. 107: 4182-4188. DOI: 10.1021/Jp027032O  0.772
2003 Raugei S, Kim D, Klein ML. Application of Density Functional Theory Based Car—Parrinello Simulations to the Study of Catalytic Processes Cheminform. 34. DOI: 10.1002/1521-3838(200207)21:2<149::Aid-Qsar149>3.0.Co;2-#  0.337
2002 Nordgren CE, Tobias DJ, Klein ML, Blasie JK. Molecular dynamics simulations of a hydrated protein vectorially oriented on polar and nonpolar soft surfaces. Biophysical Journal. 83: 2906-17. PMID 12496067 DOI: 10.1016/S0006-3495(02)75300-9  0.506
2002 Chen B, Siepmann JI, Klein ML. Vapor-liquid interfacial properties of mutually saturated water/1-butanol solutions. Journal of the American Chemical Society. 124: 12232-7. PMID 12371864 DOI: 10.1021/Ja027130N  0.46
2002 Koubi L, Tarek M, Bandyopadhyay S, Klein ML, Scharf D. Effects of the nonimmobilizer hexafluroethane on the model membrane dimyristoylphosphatidylcholine. Anesthesiology. 97: 848-55. PMID 12357150 DOI: 10.1097/00000542-200210000-00016  0.542
2002 Chen B, Park JM, Ivanov I, Tabacchi G, Klein ML, Parrinello M. First-principles study of aqueous hydroxide solutions. Journal of the American Chemical Society. 124: 8534-5. PMID 12121087 DOI: 10.1021/Ja020350G  0.618
2002 Saiz L, Klein ML. Computer simulation studies of model biological membranes. Accounts of Chemical Research. 35: 482-9. PMID 12069634 DOI: 10.1021/Ar010167C  0.339
2002 Koubi L, Tarek M, Bandyopadhyay S, Klein ML, Scharf D. Membrane structural perturbations caused by anesthetics and nonimmobilizers: a molecular dynamics investigation. Biophysical Journal. 81: 3339-45. PMID 11720997 DOI: 10.1016/S0006-3495(01)75967-X  0.593
2002 Lopez CF, Nielsen SO, Moore PB, Shelley JC, Klein ML. Self-assembly of a phospholipid Langmuir monolayer using coarse-grained molecular dynamics simulations Journal of Physics Condensed Matter. 14: 9431-9444. DOI: 10.1088/0953-8984/14/40/327  0.55
2002 Chen B, Siepmann JI, Oh KJ, Klein ML. Simulating vapor–liquid nucleation of n-alkanes The Journal of Chemical Physics. 116: 4317-4329. DOI: 10.1063/1.1445751  0.433
2002 Chen B, Ivanov I, Park JM, Parrinello M, Klein ML. Solvation Structure and Mobility Mechanism of OH-:  A Car−Parrinello Molecular Dynamics Investigation of Alkaline Solutions The Journal of Physical Chemistry B. 106: 12006-12016. DOI: 10.1021/Jp026504W  0.559
2001 Tarek M, Tobias DJ, Chen SH, Klein ML. Short wavelength collective dynamics in phospholipid bilayers: a molecular dynamics study. Physical Review Letters. 87: 238101. PMID 11736477  0.499
2001 Chen B, Siepmann JI, Oh KJ, Klein ML. Aggregation-volume-bias Monte Carlo simulations of vapor-liquid nucleation barriers for Lennard-Jonesium The Journal of Chemical Physics. 115: 10903-10913. DOI: 10.1063/1.1417536  0.45
2001 Chen B, Siepmann JI, Klein ML. Direct Gibbs Ensemble Monte Carlo Simulations for Solid−Vapor Phase Equilibria:  Applications to Lennard−Jonesium and Carbon Dioxide The Journal of Physical Chemistry B. 105: 9840-9848. DOI: 10.1021/Jp011950P  0.446
2000 Koubi L, Tarek M, Klein ML, Scharf D. Distribution of halothane in a dipalmitoylphosphatidylcholine bilayer from molecular dynamics calculations. Biophysical Journal. 78: 800-11. PMID 10653792 DOI: 10.1016/S0006-3495(00)76637-9  0.579
2000 Bandyopadhyay S, Tarek M, Lynch ML, Klein ML. Molecular dynamics study of the poly(oxyethylene) surfactant C12E2 and water Langmuir. 16: 942-946. DOI: 10.1021/La9909493  0.605
2000 Yarne DA, Tuckerman ME, Klein ML. Structural and dynamical behavior of an azide anion in water from ab initio molecular dynamics calculations Chemical Physics. 258: 163-169. DOI: 10.1016/S0301-0104(00)00114-2  0.795
1999 Tarek M, Tu K, Klein ML, Tobias DJ. Molecular dynamics simulations of supported phospholipid/alkanethiol bilayers on a gold(111) surface. Biophysical Journal. 77: 964-72. PMID 10423441 DOI: 10.1016/S0006-3495(99)76947-X  0.699
1999 SPRIK M, RÖTHLISBERGER U, KLEIN ML. Conformational and orientational order and disorder in solid polytetrafluoroethylene Molecular Physics. 97: 355-373. DOI: 10.1080/00268979909482837  0.636
1999 Bandyopadhyay S, Tarek M, Klein ML. Molecular Dynamics Study of a Lipid−DNA Complex The Journal of Physical Chemistry B. 103: 10075-10080. DOI: 10.1021/Jp9927496  0.572
1999 Saitta AM, Klein ML. Evolution of Fragments Formed at the Rupture of a Knotted Alkane Molecule Journal of the American Chemical Society. 121: 11827-11830. DOI: 10.1021/Ja991376J  0.301
1998 Tu K, Klein ML, Tobias DJ. Constant-pressure molecular dynamics investigation of cholesterol effects in a dipalmitoylphosphatidylcholine bilayer. Biophysical Journal. 75: 2147-56. PMID 9788908 DOI: 10.1016/S0006-3495(98)77657-X  0.507
1998 Tu K, Tarek M, Klein ML, Scharf D. Effects of anesthetics on the structure of a phospholipid bilayer: molecular dynamics investigation of halothane in the hydrated liquid crystal phase of dipalmitoylphosphatidylcholine. Biophysical Journal. 75: 2123-34. PMID 9788906 DOI: 10.1016/S0006-3495(98)77655-6  0.598
1998 Zhong Q, Jiang Q, Moore PB, Newns DM, Klein ML. Molecular dynamics simulation of a synthetic ion channel Biophysical Journal. 74: 3-10. PMID 9449304 DOI: 10.1016/S0006-3495(98)77761-6  0.31
1998 Röthlisberger U, Sprik M, Klein ML. Living polymers Ab initio molecular dynamics study of the initiation step in the polymerization of isoprene induced by ethyl lithium Journal of the Chemical Society, Faraday Transactions. 94: 501-508. DOI: 10.1039/A707860I  0.661
1998 Bandyopadhyay S, Shelley JC, Tarek M, Moore PB, Klein ML. Surfactant Aggregation at a Hydrophobic Surface The Journal of Physical Chemistry B. 102: 6318-6322. DOI: 10.1021/Jp982051C  0.575
1998 Bandyopadhyay S, Tarek M, Klein ML. Computer simulation studies of amphiphilic interfaces Current Opinion in Colloid & Interface Science. 3: 242-246. DOI: 10.1016/S1359-0294(98)80067-8  0.571
1998 Tarek M, Bandyopadhyay S, Klein ML. Molecular dynamics studies of aqueous surfactants systems Journal of Molecular Liquids. 78: 1-6. DOI: 10.1016/S0167-7322(98)00078-6  0.588
1997 Tuckerman ME, Marx D, Klein ML, Parrinello M. On the Quantum Nature of the Shared Proton in Hydrogen Bonds Science (New York, N.Y.). 275: 817-20. PMID 9012345 DOI: 10.1126/Science.275.5301.817  0.362
1997 von Rosenvinge T, Parrinello M, Klein ML. Ab initio molecular dynamics study of polyfluoride anions The Journal of Chemical Physics. 107: 8012-8019. DOI: 10.1063/1.475064  0.43
1997 Tobias DJ, Tu K, Klein ML. Assessment of all-atom potentials for modeling membranes: Molecular dynamics simulations of solid and liquid alkanes and crystals of phospholipid fragments Journal De Chimie Physique Et De Physico-Chimie Biologique. 94: 1482-1502. DOI: 10.1051/jcp/1997941482  0.516
1997 Tarek M, Klein ML. Molecular Dynamics Study of Two-Component Systems:  The Shape and Surface Structure of Water/Ethanol Droplets The Journal of Physical Chemistry A. 101: 8639-8642. DOI: 10.1021/Jp972278S  0.564
1997 Sprik M, Röthlisberger U, Klein ML. Structure of Solid Poly(tetrafluoroethylene):  A Computer Simulation Study of Chain Orientational, Translational, and Conformational Disorder The Journal of Physical Chemistry B. 101: 2745-2749. DOI: 10.1021/JP963333K  0.662
1997 Tobias DJ, Tu K, Klein ML. Atomic-scale molecular dynamics simulations of lipid membranes Current Opinion in Colloid & Interface Science. 2: 15-26. DOI: 10.1016/S1359-0294(97)80004-0  0.525
1996 Tobias DJ, Mar W, Blasie JK, Klein ML. Molecular dynamics simulations of a protein on hydrophobic and hydrophilic surfaces. Biophysical Journal. 71: 2933-41. PMID 8968566 DOI: 10.1016/S0006-3495(96)79497-3  0.494
1996 Tu K, Tobias DJ, Blasie JK, Klein ML. Molecular dynamics investigation of the structure of a fully hydrated gel-phase dipalmitoylphosphatidylcholine bilayer. Biophysical Journal. 70: 595-608. PMID 8789079 DOI: 10.1016/S0006-3495(96)79623-6  0.523
1996 Tobias DJ, Klein ML. Molecular dynamics investigation of the lamellar liquid-crystal D-phase in the octylammonium chloride/ water system Molecular Simulation. 16: 219-228. DOI: 10.1080/08927029608024076  0.55
1996 Martyna GJ, Tuckerman ME, Tobias DJ, Klein ML. Explicit reversible integrators for extended systems dynamics Molecular Physics. 87: 1117-1157. DOI: 10.1080/00268979600100761  0.449
1996 Mundy CJ, Siepmann JI, Klein ML. Erratum: Decane under shear: A molecular dynamics study using reversible NVT‐SLLOD and NPT‐SLLOD algorithms [J. Chem. Phys. 103, 10192 (1995)] The Journal of Chemical Physics. 104: 7797-7797. DOI: 10.1063/1.471827  0.431
1996 Tuckerman ME, Marx D, Klein ML, Parrinello M. Efficient and general algorithms for path integral Car–Parrinello molecular dynamics The Journal of Chemical Physics. 104: 5579-5588. DOI: 10.1063/1.471771  0.388
1996 Röthlisberger U, Laasonen K, Klein ML, Sprik M. The torsional potential of perfluoron‐alkanes: A density functional study The Journal of Chemical Physics. 104: 3692-3700. DOI: 10.1063/1.471023  0.633
1996 Tarek M, Tobias DJ, Klein ML. Molecular dynamics investigation of the surface/bulk equilibrium in an ethanol-water solution Journal of the Chemical Society - Faraday Transactions. 92: 559-563. DOI: 10.1039/Ft9969200559  0.678
1996 Mundy CJ, Balasubramanian S, Bagchi K, Siepmann JI, Klein ML. Equilibrium and non-equilibrium simulation studies of fluid alkanes in bulk and at interfaces Faraday Discussions. 104: 17. DOI: 10.1039/Fd9960400017  0.47
1996 Mundy CJ, Klein ML, Siepmann JI. Determination of the Pressure−Viscosity Coefficient of Decane by Molecular Simulation The Journal of Physical Chemistry. 100: 16779-16781. DOI: 10.1021/Jp9619191  0.465
1996 Balasubramanian S, Klein ML, Siepmann JI. Simulation Studies of Ultrathin Films of Linear and Branched Alkanes on a Metal Substrate The Journal of Physical Chemistry. 100: 11960-11963. DOI: 10.1021/Jp9608887  0.435
1996 Tobias DJ, Klein ML. Molecular Dynamics Simulations of a Calcium Carbonate/Calcium Sulfonate Reverse Micelle† The Journal of Physical Chemistry. 100: 6637-6648. DOI: 10.1021/Jp951260J  0.515
1996 Tarek M, Tobias DJ, Klein ML. Molecular dynamics investigation of an ethanol-water solution Physica a: Statistical Mechanics and Its Applications. 231: 117-122. DOI: 10.1016/0378-4371(95)00450-5  0.665
1995 Tu K, Tobias DJ, Klein ML. Constant pressure and temperature molecular dynamics simulation of a fully hydrated liquid crystal phase dipalmitoylphosphatidylcholine bilayer. Biophysical Journal. 69: 2558-62. PMID 8599662 DOI: 10.1016/S0006-3495(95)80126-8  0.529
1995 Tobias DJ, Gesell J, Klein ML, Opella SJ. A simple protocol for identification of helical and mobile residues in membrane proteins. Journal of Molecular Biology. 253: 391-5. PMID 7473722 DOI: 10.1006/Jmbi.1995.0561  0.51
1995 Ferrario M, Klein ML, McDonald IR. Cation transport in lithium sulphate based crystals Molecular Physics. 86: 923-938. DOI: 10.1080/00268979500102491  0.49
1995 Balasubramanian S, Klein ML, Siepmann JI. Monte Carlo investigations of hexadecane films on a metal substrate The Journal of Chemical Physics. 103: 3184-3195. DOI: 10.1063/1.470251  0.402
1995 Mundy CJ, Siepmann JI, Klein ML. Decane under shear: A molecular dynamics study using reversible NVT‐SLLOD and NPT‐SLLOD algorithms The Journal of Chemical Physics. 103: 10192-10200. DOI: 10.1063/1.469922  0.472
1995 Mundy CJ, Siepmann JI, Klein ML. Calculation of the shear viscosity of decane using a reversible multiple time‐step algorithm The Journal of Chemical Physics. 102: 3376-3380. DOI: 10.1063/1.469211  0.455
1995 Roethlisberger U, Klein ML. Ab Initio Molecular Dynamics Investigation of Singlet C2H2Li2: Determination of the Ground State Structure and Observation of LiH Intermediates Journal of the American Chemical Society. 117: 42-48. DOI: 10.1021/Ja00106A005  0.786
1995 Tu K, Tobias DJ, Klein ML. Constant pressure and temperature molecular dynamics simulations of crystals of the lecithin fragments: Glycerylphosphorylcholine and dilauroylglycerol Journal of Physical Chemistry. 99: 10035-10042. DOI: 10.1021/J100024A053  0.49
1995 Tarek M, Tobias DJ, Klein ML. Molecular Dynamics Simulation of Tetradecyltrimethylammonium Bromide Monolayers at the Air/Water Interface The Journal of Physical Chemistry. 99: 1393-1402. DOI: 10.1021/J100005A006  0.689
1994 Ryckaert JP, Klein ML, McDonald IR. Computer simulations and the interpretation of incoherent neutron scattering experiments on the solid rotator phases of long-chain alkanes Molecular Physics. 83: 439-458. DOI: 10.1080/00268979400101361  0.488
1994 Martyna GJ, Tobias DJ, Klein ML. Constant pressure molecular dynamics algorithms The Journal of Chemical Physics. 101: 4177-4189. DOI: 10.1063/1.467468  0.47
1994 Röthlisberger U, Klein ML, Sprik M. Competing interactions in self-assembled monolayers containing peptide groups: molecular dynamics studies of long-chain perfluoro mercaptans on Au(111) J. Mater. Chem.. 4: 793-803. DOI: 10.1039/JM9940400793  0.659
1994 Sprik M, Klein ML. Intermolecular Motion in Solid C70: A Molecular Dynamics Simulation Study The Journal of Physical Chemistry. 98: 9297-9300. DOI: 10.1021/J100088A034  0.672
1994 Siepmann JI, Karaborni S, Klein ML. Monte Carlo Simulation of the Liquid-Vapor Coexistence in a Langmuir Monolayer of Pentadecanoic Acid The Journal of Physical Chemistry. 98: 6675-6678. DOI: 10.1021/j100078a004  0.436
1994 Sprik M, Delamarche E, Michel B, Röthlisberger U, Klein ML, Wolf H, Ringsdorf H. Structure of hydrophilic self-assembled monolayers: A combined scanning tunneling microscopy and computer simulation study Langmuir. 10: 4116-4130.  0.655
1993 Tobias DJ, Klein ML, Opella SJ. Molecular dynamics simulation of Pf1 coat protein. Biophysical Journal. 64: 670-5. PMID 8471719 DOI: 10.1016/S0006-3495(93)81426-7  0.527
1993 Shelley JC, Sprik M, Klein ML. Molecular dynamics simulation of an aqueous sodium octanoate micelle using polarizable surfactant molecules Langmuir. 9: 916-926. DOI: 10.1021/LA00028A008  0.694
1993 Tobias DJ, Martyna GJ, Klein ML. Molecular dynamics simulations of a protein in the canonical ensemble Journal of Physical Chemistry. 97: 12959-12966. DOI: 10.1021/J100151A052  0.528
1993 Ferrario M, Klein ML, McDonald IR. Dynamical behavior of the azide ion in protic solvents Chemical Physics Letters. 213: 537-540. DOI: 10.1016/0009-2614(93)89156-C  0.51
1992 Sprik M, Cheng A, Klein ML. Modeling the orientational ordering transition in solid fullerene (C60) The Journal of Physical Chemistry. 96: 2027-2029. DOI: 10.1021/J100184A004  0.633
1991 Yashonath S, Demontis P, Klein ML. Temperature and concentration dependence of adsorption properties of methane in NaY: a molecular dynamics study The Journal of Physical Chemistry. 95: 5881-5889. DOI: 10.1021/J100168A032  0.528
1990 Marchi M, Sprik M, Klein ML. Solvation and ionisation of alkali metals in liquid ammonia: a path integral Monte Carlo study Journal of Physics: Condensed Matter. 2: 5833-5848. DOI: 10.1088/0953-8984/2/26/021  0.644
1990 Sprik M, Klein ML, Watanabe K. Solvent polarization and hydration of the chlorine anion The Journal of Physical Chemistry. 94: 6483-6488. DOI: 10.1021/J100379A060  0.644
1990 Marchi M, Sprik M, Klein ML. Calculation of the molar volume of electron solvation in liquid ammonia The Journal of Physical Chemistry. 94: 431-434. DOI: 10.1021/J100364A073  0.644
1989 Ryckaert JP, McDonald IR, Klein ML. Disorder in the pseudohexagonal rotator phase of n-alkanes: Molecular-dynamics calculations for tricosane Molecular Physics. 67: 957-979. DOI: 10.1080/00268978900101561  0.482
1989 Sprik M, Klein ML. Adiabatic dynamics of the solvated electron in liquid ammonia The Journal of Chemical Physics. 91: 5665-5671. DOI: 10.1063/1.457543  0.66
1989 Sprik M, Klein ML. Erratum: Optimization of a distributed Gaussian basis set using simulated annealing: Application to the adiabatic dynamics of the solvated electron [J. Chem. Phys. 89, 1592 (1988)] The Journal of Chemical Physics. 90: 7614-7614. DOI: 10.1063/1.456709  0.663
1989 Demontis P, Yashonath S, Klein ML. Localization and mobility of benzene in sodium-Y zeolite by molecular dynamics calculations The Journal of Physical Chemistry. 93: 5016-5019. DOI: 10.1021/J100350A003  0.51
1989 Forester TR, McDonald IR, Klein ML. Intermolecular potentials and the properties of liquid and solid hydrogen sulphide Chemical Physics. 129: 225-234. DOI: 10.1016/0301-0104(89)80008-4  0.458
1988 Sprik M, Klein ML. A polarizable model for water using distributed charge sites The Journal of Chemical Physics. 89: 7556-7560. DOI: 10.1063/1.455722  0.65
1988 Marchi M, Sprik M, Klein ML. Electron attachment to ammonia clusters: A study using path integral Monte Carlo calculations The Journal of Chemical Physics. 89: 4918-4923. DOI: 10.1063/1.455699  0.636
1988 Sprik M, Klein ML. Optimization of a distributed Gaussian basis set using simulated annealing: Application to the adiabatic dynamics of the solvated electron The Journal of Chemical Physics. 89: 1592-1607. DOI: 10.1063/1.455156  0.66
1988 Marchi M, Sprik M, Klein ML. Solvation of electrons, atoms and ions in liquid ammonia Faraday Discussions of the Chemical Society. 85: 373. DOI: 10.1039/DC9888500373  0.647
1988 Marchi M, Sprik M, Klein ML. Calculation of the free energy of electron solvation in liquid ammonia using a path integral quantum Monte Carlo simulation The Journal of Physical Chemistry. 92: 3625-3629. DOI: 10.1021/J100323A059  0.664
1988 Sprik M, Klein ML. Application of path integral simulations to the study of electron solvation in polar fluids Computer Physics Reports. 7: 147-166. DOI: 10.1016/0167-7977(88)90001-9  0.648
1988 Yashonath S, Demontis P, Klein ML. A molecular dynamics study of methane in zeolite NaY Chemical Physics Letters. 153: 551-556. DOI: 10.1016/0009-2614(88)85259-X  0.55
1988 IMPEY RW, SPRIK M, KLEIN ML. ChemInform Abstract: Ionic Solvation in Nonaqueous Solvents: The Structure of Li+ and Cl- in Methanol, Ammonia, and Methylamine Cheminform. 19. DOI: 10.1002/CHIN.198803068  0.662
1988 Kuharski RA, Bader JS, Chandler D, Sprik M, Klein ML, Impey RW. Molecular model for aqueous ferrous-ferric electron transfer The Journal of Chemical Physics. 89: 3248-3257.  0.704
1987 Sprik M, Klein ML. Optimization of a distributed Gaussian basis set using simulated annealing: Application to the solvated electron The Journal of Chemical Physics. 87: 5987-5999. DOI: 10.1063/1.453522  0.642
1987 Ferrario M, Klein ML, Lynden-Bell RM, McDonald IR. A molecular dynamics study of the rotator phase of t-butyl bromide Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics. 83: 2097-2111. DOI: 10.1039/F29878302097  0.481
1987 Impey RW, Sprik M, Klein ML. Ionic solvation in nonaqueous solvents: the structure of lithium ion and chloride in methanol, ammonia, and methylamine Journal of the American Chemical Society. 109: 5900-5904. DOI: 10.1021/JA00254A002  0.659
1986 Sprik M, Impey RW, Klein ML. Study of electron solvation in polar solvents using path integral calculations Journal of Statistical Physics. 43: 967-972. DOI: 10.1007/BF02628323  0.642
1985 Impey RW, Sprik M, Klein ML. Simulation of the cubic to orthorhombic phase transition in potassium cyanide The Journal of Chemical Physics. 83: 3638-3644. DOI: 10.1063/1.449827  0.646
1985 Sprik M, Impey RW, Klein ML. Study of electron solvation in liquid ammonia using quantum path integral Monte Carlo calculations The Journal of Chemical Physics. 83: 5802-5809. DOI: 10.1063/1.449660  0.648
1985 Sprik M, Klein ML, Chandler D. Simulation of an excess electron in a hard sphere fluid The Journal of Chemical Physics. 83: 3042-3049. DOI: 10.1063/1.449207  0.655
1984 Sprik M, Impey RW, Klein ML. Second-order elastic constants for the Lennard-Jones solid Physical Review B. 29: 4368-4374. DOI: 10.1103/PHYSREVB.29.4368  0.633
1984 Impey RW, Klein ML, McDonald IR. Structure of the fast-ion conducting phase of soil lithium sulphate Journal of Physics C: Solid State Physics. 17: 3941-3944. DOI: 10.1088/0022-3719/17/22/012  0.482
1984 Sprik M, Klein ML. Orientational ordering in solid parahydrogen and orthodeuterium The Journal of Chemical Physics. 81: 6207-6213. DOI: 10.1063/1.447576  0.629
1984 Sprik M, Klein ML. A correlated variational wave function for the orientational ground state of solid methane The Journal of Chemical Physics. 80: 1988-1999. DOI: 10.1063/1.446962  0.623
1984 De Raedt B, Sprik M, Klein ML. Computer simulation of muonium in water The Journal of Chemical Physics. 80: 5719-5724. DOI: 10.1063/1.446641  0.658
1984 Lynden-Bell RM, Klein ML, McDonald IR. Phonon-orientational coupling in sodium nitrite Zeitschrift FüR Physik B Condensed Matter. 54: 325-331. DOI: 10.1007/BF01485830  0.408
1984 SPRIK M, KLEIN ML. ChemInform Abstract: A CORRELATED VARIATIONAL WAVE FUNCTION FOR THE ORIENTATIONAL GROUND STATE OF SOLID METHANE Chemischer Informationsdienst. 15. DOI: 10.1002/CHIN.198427066  0.624
1983 McDonald IR, Bounds DG, Klein ML. The disordered solid phases of potassium cyanide Journal of Physics C: Solid State Physics. 16: 3217-3232. DOI: 10.1088/0022-3719/16/17/009  0.502
1983 Lynden-Bell RM, McDonald IR, Klein ML. Analysis of translation-rotation coupling in an orientationally disordered ionic crystal Molecular Physics. 48: 1093-1117. DOI: 10.1080/00268978300100781  0.487
1982 Klein ML, McDonald IR, Ozaki Y. Critical fluctuations in the paraelectric phase of NaNO2 Physical Review Letters. 48: 1197-1200. DOI: 10.1103/Physrevlett.48.1197  0.412
1982 Klein ML, Ozaki Y, McDonald IR. The rotator phase of solid caesium cyanide Journal of Physics C: Solid State Physics. 15: 4993-5002. DOI: 10.1088/0022-3719/15/24/011  0.474
1982 Bounds DG, Klein ML, McDonald IR, Ozaki Y. Static disorder in the mixed crystals (KCN)x(KBr)1-x and its relation to dynamical properties Molecular Physics. 47: 629-636. DOI: 10.1080/00268978200100452  0.48
1982 McDonald IR, Bounds DG, Klein ML. Molecular dynamics calculations for the liquid and cubic plastic crystal phases of carbon tetrachloride Molecular Physics. 45: 521-542. DOI: 10.1080/00268978200100411  0.487
1981 Bounds DG, Klein ML, McDonald IR. Anisotropy of the electrostatic interactions and the properties of orientationally disordered cyanide crystals Physical Review Letters. 46: 1682-1685. DOI: 10.1103/Physrevlett.46.1682  0.423
1981 Bounds DG, Klein ML, McDonald IR. Molecular-dynamics study of phase I of RbCN Physical Review B. 24: 3568-3570. DOI: 10.1103/Physrevb.24.3568  0.481
1981 Klein ML, McDonald IR. Is hydrogen chloride an associated liquid? Molecular Physics. 42: 243-247. DOI: 10.1080/00268978100100211  0.437
1981 Klein ML, McDonald IR. Molecular dynamics calculations for solid and liquid acetylene Chemical Physics Letters. 80: 76-82. DOI: 10.1016/0009-2614(81)80061-9  0.499
1980 Murthy CS, Singer K, Klein ML, McDonald IR. Pairwise additive effective potentials for nitrogen Molecular Physics. 41: 1387-1399. DOI: 10.1080/00268978000103611  0.459
1980 Murthy CS, Singer K, Klein ML, McDonald IR. Effect of changes in pair potential on the dynamical structure factor of molecular crystals Molecular Physics. 40: 1517-1521. DOI: 10.1080/00268978000102471  0.485
1980 Patey G, Klein M, McDonald I. Models for strongly polar liquids. The influence of molecular polarizability Chemical Physics Letters. 73: 375-377. DOI: 10.1016/0009-2614(80)80392-7  0.484
1979 Klein ML, McDonald IR, Berne BJ, Rao M, Beveridge DL, Mehrotra PK. Radial correlations in associated liquids The Journal of Chemical Physics. 71: 3889-3891. DOI: 10.1063/1.438800  0.465
1978 McDonald IR, Klein ML. Molecular dynamics studies of hydrogen-bonded liquids Faraday Discussions of the Chemical Society. 66: 48-57. DOI: 10.1039/Dc9786600048  0.493
1976 Cowley ER, Jacucci G, Klein ML, McDonald IR. Anharmonic effects in the phonon spectra of sodium chloride Physical Review B. 14: 1758-1769. DOI: 10.1103/PhysRevB.14.1758  0.424
1972 Klein ML, Horton GK. The rise of self-consistent phonon theory Journal of Low Temperature Physics. 9: 151-166. DOI: 10.1007/Bf00654839  0.52
1971 Goldman VV, Horton GK, Klein ML. Relationship between adiabatic elastic constants and the slopes of phonon dispersion curves for rare-gas solids Physical Review B. 4: 567-569. DOI: 10.1103/Physrevb.4.567  0.52
1970 Goldman VV, Horton GK, Klein ML. Phonon Energies and Lifetimes in Solid Ne and He in the First-Order Self-Consistent Approximation Physical Review Letters. 24: 1424-1427. DOI: 10.1103/Physrevlett.24.1424  0.538
1970 Chell GG, Goldman VV, Klein ML, Horton GK. Lattice dynamics of He3 and He4 at high pressures Physical Review B. 2: 560-561. DOI: 10.1103/Physrevb.2.560  0.544
1970 Klein ML, Horton GK, Goldman VV. Self-consistent theory of second-order elastic constants with an application to noble-gas crystals Physical Review B. 2: 4995-5002. DOI: 10.1103/Physrevb.2.4995  0.553
1970 Klein ML, Chell GG, Goldman VV, Horton GK. Volume dependence of self consistent phonon energies Journal of Physics C: Solid State Physics. 3: 806-809. DOI: 10.1088/0022-3719/3/4/008  0.538
1970 Goldman VV, Horton GK, Keil TH, Klein ML. Phonon energies and lifetimes in solid argon near 0 K Journal of Physics C: Solid State Physics. 3: 2516-2516. DOI: 10.1088/0022-3719/3/12/522  0.528
1970 Goldman VV, Horton GK, Keil TH, Klein ML. Phonon energies and lifetimes in solid argon near 0 degrees K Journal of Physics C: Solid State Physics. 3: L33-L36. DOI: 10.1088/0022-3719/3/1/043  0.54
1970 Horton GK, Goldman VV, Klein ML. Neutron and brillouin scattering in quantum crystals Journal of Applied Physics. 41: 5138-5140. DOI: 10.1063/1.1658631  0.534
1970 Klein ML, Goldman VV, Horton GK. Thermodynamic properties of solid Ar, Kr and Xe based upon a short range central force and the improved self-consistent phonon scheme Journal of Physics and Chemistry of Solids. 31: 2441-2452. DOI: 10.1016/0022-3697(70)90061-2  0.555
1969 Klein ML, Goldman VV, Horton GK. On the temperature dependence of the cubic anharmonic contribution to the Helmholtz free energy of a simple crystal model Journal of Physics C: Solid State Physics. 2: 1542-1549. DOI: 10.1088/0022-3719/2/9/302  0.543
1969 Goldman VV, Horton GK, Klein ML. A theoretical study of the lattice dynamics of neon and its isotopes Journal of Low Temperature Physics. 1: 391-405. DOI: 10.1007/Bf00628204  0.568
1968 Goldman V, Horton G, Klein M. An Improved Self-Consistent Phonon Approximation Physical Review Letters. 21: 1527-1529. DOI: 10.1103/Physrevlett.21.1527  0.516
1967 Feldman C, Feldman JL, Horton GK, Klein ML. Anharmonic contribution to the Grüneisen parameters of solid argon, krypton and xenon Proceedings of the Physical Society. 90: 1182-1185. DOI: 10.1088/0370-1328/90/4/131  0.519
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