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

Year Citation  Score
2021 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  0.6
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  0.6
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  0.6
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  0.6
2020 Piontek SM, DelloStritto M, Mandal B, Marshall T, Klein ML, Borguet E. Probing Heterogeneous Charge Distributions at the α-AlO(0001)/HO Interface. Journal of the American Chemical Society. PMID 32628017 DOI: 10.1021/jacs.0c01366  0.32
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  0.6
2020 Hall KW, Percec S, Shinoda W, Klein ML. Property Decoupling across the Embryonic Nucleus-Melt Interface during Polymer Crystal Nucleation. The Journal of Physical Chemistry. B. PMID 32413263 DOI: 10.1021/acs.jpcb.0c01972  0.76
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  0.6
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  0.96
2020 Remsing RC, Klein ML. Lone Pair Rotational Dynamics in Solids. Physical Review Letters. 124: 066001. PMID 32109086 DOI: 10.1103/PhysRevLett.124.066001  0.96
2020 MacDermaid CM, Hall KW, DeVane RH, Klein ML, Fiorin G. Coexistence of Lipid Phases Stabilizes Interstitial Water in the Outer Layer of Mammalian Skin. Biophysical Journal. PMID 32101711 DOI: 10.1016/j.bpj.2020.01.044  0.56
2020 Hall KW, Sirk TW, Percec S, Klein ML, Shinoda W. Monodisperse Polymer Melts Crystallize via Structurally Polydisperse Nanoscale Clusters: Insights from Polyethylene. Polymers. 12. PMID 32074962 DOI: 10.3390/polym12020447  0.76
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  0.76
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  0.76
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  0.76
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  0.76
2019 Hall KW, Sirk TW, Percec S, Klein ML, Shinoda W. Divining the shape of nascent polymer crystal nuclei. The Journal of Chemical Physics. 151: 144901. PMID 31615257 DOI: 10.1063/1.5123983  0.76
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  0.92
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  0.6
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  0.6
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  0.96
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  0.76
2019 DelloStritto M, Klein ML, Borguet E. Bond-Dependent Thole Model for Polarizability and Spectroscopy. The Journal of Physical Chemistry. A. PMID 31190544 DOI: 10.1021/acs.jpca.8b12011  0.32
2019 DelloStritto MJ, Piontek SM, Klein ML, Borguet E. Effect of Functional and Electron Correlation on the Structure and Spectroscopy of the AlO(001)-HO Interface. The Journal of Physical Chemistry Letters. 2031-2036. PMID 30977654 DOI: 10.1021/acs.jpclett.9b00016  0.32
2019 Hall KW, Percec S, Klein ML. Polymer nucleation under high-driving force, long-chain conditions: Heat release and the separation of time scales. The Journal of Chemical Physics. 150: 114901. PMID 30902014 DOI: 10.1063/1.5084773  0.44
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  0.6
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  0.6
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  0.96
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  0.6
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  0.92
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  0.6
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  0.76
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  0.76
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  0.6
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  0.96
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  0.48
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  0.76
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  0.6
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  0.92
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  0.92
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  0.96
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  0.6
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  0.92
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  0.76
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  0.92
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  0.76
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  0.6
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  0.96
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  0.6
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  0.96
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  1
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  0.6
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  0.96
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  0.76
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2015 Meyers KJ, Liu Z, Millen AE, Iyengar SK, Blodi BA, Johnson E, Snodderly DM, Klein ML, Gehrs KM, Tinker L, Sarto GE, Robinson J, Wallace RB, Mares JA. Joint Associations of Diet, Lifestyle, and Genes with Age-Related Macular Degeneration. Ophthalmology. PMID 26354764 DOI: 10.1016/j.ophtha.2015.07.029  0.36
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  1
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  1
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  1
2015 Tarawneh A, León F, Pettaway S, Elokely KM, Klein ML, Lambert J, Mansoor A, Cutler SJ. Flavonoids from Perovskia atriplicifolia and Their in Vitro Displacement of the Respective Radioligands for Human Opioid and Cannabinoid Receptors. Journal of Natural Products. PMID 26035635 DOI: 10.1021/acs.jnatprod.5b00218  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2014 Wu Y, Canturk B, Jo H, Ma C, Gianti E, Klein ML, Pinto LH, Lamb RA, Fiorin G, Wang J, DeGrado WF. Flipping in the pore: discovery of dual inhibitors that bind in different orientations to the wild-type versus the amantadine-resistant S31N mutant of the influenza A virus M2 proton channel. Journal of the American Chemical Society. 136: 17987-95. PMID 25470189 DOI: 10.1021/ja508461m  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2014 Shinoda W, Klein ML. Effective interaction between small unilamellar vesicles as probed by coarse-grained molecular dynamics simulations Pure and Applied Chemistry. 86: 215-222. DOI: 10.1515/pac-2014-5023  1
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  1
2014 Gerber S, Horenko I, Klein ML. On inference of causality for discrete state models in a multiscale context Proceedings of the National Academy of Sciences of the United States of America. 111: 14651-14656. DOI: 10.1073/pnas.1410404111  1
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  1
2014 Meyers KJ, Liu Z, Millen AE, Iyengar SK, Blodi BA, Johnson E, Snodderly DM, Klein ML, Gehrs KM, Tinker L, Sarto GE, Robinson J, Wallace RB, Mares JA. Joint Associations of Diet, Lifestyle, andGenes with Age-Related MacularDegeneration Ophthalmology. DOI: 10.1016/j.ophtha.2015.07.029  0.36
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  0.76
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  1
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  1
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  1
2013 Zhan X, Larson DE, Wang C, Koboldt DC, Sergeev YV, Fulton RS, Fulton LL, Fronick CC, Branham KE, Bragg-Gresham J, Jun G, Hu Y, Kang HM, Liu D, Othman M, ... ... Klein ML, et al. Identification of a rare coding variant in complement 3 associated with age-related macular degeneration. Nature Genetics. 45: 1375-9. PMID 24036949 DOI: 10.1038/ng.2758  0.44
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  1
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  1
2013 Wang J, Ma C, Wang J, Jo H, Canturk B, Fiorin G, Pinto LH, Lamb RA, Klein ML, DeGrado WF. Discovery of novel dual inhibitors of the wild-type and the most prevalent drug-resistant mutant, S31N, of the M2 proton channel from influenza A virus. Journal of Medicinal Chemistry. 56: 2804-12. PMID 23437766 DOI: 10.1021/jm301538e  1
2013 Meyers KJ, Johnson EJ, Bernstein PS, Iyengar SK, Engelman CD, Karki CK, Liu Z, Igo RP, Truitt B, Klein ML, Snodderly DM, Blodi BA, Gehrs KM, Sarto GE, Wallace RB, et al. Genetic determinants of macular pigments in women of the Carotenoids in Age-Related Eye Disease Study. Investigative Ophthalmology & Visual Science. 54: 2333-45. PMID 23404124 DOI: 10.1167/iovs.12-10867  0.36
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  1
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  1
2013 Engelman CD, Meyers KJ, Iyengar SK, Liu Z, Karki CK, Igo RP, Truitt B, Robinson J, Sarto GE, Wallace R, Blodi BA, Klein ML, Tinker L, LeBlanc ES, Jackson RD, et al. Vitamin D intake and season modify the effects of the GC and CYP2R1 genes on 25-hydroxyvitamin D concentrations. The Journal of Nutrition. 143: 17-26. PMID 23190755 DOI: 10.3945/jn.112.169482  0.36
2013 Fiorin G, Klein ML, Hénin J. Using collective variables to drive molecular dynamics simulations Molecular Physics. 111: 3345-3362. DOI: 10.1080/00268976.2013.813594  1
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  1
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  1
2013 Farrar JM, Lee YT, Goldman VV, Klein ML. Reprint of: Neon interatomic potentials from scattering data and crystalline properties Chemical Physics Letters. 589: 14-16. DOI: 10.1016/j.cplett.2013.08.059  1
2013 Farrar JM, Lee YT, Goldman VV, Klein ML. Historical perspective: Neon interatomic potentials from scattering data and crystalline properties [Volume 19, Issue 3, 1 April 1973, Pages 359-362] Chemical Physics Letters. DOI: 10.1016/j.cplett.2013.08.039  0.8
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  1
2013 Fiorin G, Klein ML, DeVane R, Shinoda W. Computer simulation of self-assembling macromolecules Advances in Polymer Science. 262: 93-108. DOI: 10.1007/12-2013-262  1
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  1
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  1
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  1
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  1
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  1
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  1
2012 Treptow W, Klein ML. Computer Simulations of Voltage-Gated Cation Channels. The Journal of Physical Chemistry Letters. 3: 1017-1023. PMID 22523619 DOI: 10.1021/jz300089g  0.88
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  1
2012 Yasaka Y, Klein ML, Nakahara M, Matubayasi N. Rotational dynamics of benzene and water in an ionic liquid explored via molecular dynamics simulations and NMR T1 measurements. The Journal of Chemical Physics. 136: 074508. PMID 22360249 DOI: 10.1063/1.3685100  0.52
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  1
2012 Loverde SM, Klein ML, Discher DE. Nanoparticle shape improves delivery: rational coarse grain molecular dynamics (rCG-MD) of taxol in worm-like PEG-PCL micelles. Advanced Materials (Deerfield Beach, Fla.). 24: 3823-30. PMID 22105885 DOI: 10.1002/adma.201103192  1
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. DOI: 10.3389/fphar.2012.00097  1
2012 Yasaka Y, Klein ML, Nakahara M, Matubayasi N. Rotational dynamics of benzene and water in an ionic liquid explored via molecular dynamics simulations and NMR T 1 measurements Journal of Chemical Physics. 136. DOI: 10.1063/1.3685100  1
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  1
2012 Treptow W, Klein ML. Computer simulations of voltage-gated cation channels Journal of Physical Chemistry Letters. 3: 1017-1023. DOI: 10.1021/jz300089g  1
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  1
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  1
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  0.76
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  1
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  1
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  1
2011 Yasaka Y, Klein ML, Nakahara M, Matubayasi N. Communication: exploring the reorientation of benzene in an ionic liquid via molecular dynamics: effect of temperature and solvent effective charge on the slow dynamics. The Journal of Chemical Physics. 134: 191101. PMID 21599036 DOI: 10.1063/1.3592530  0.52
2011 Pantano DA, Klein ML, Discher DE, Moore PB. Morphologies of charged diblock copolymers simulated with a neutral coarse-grained model. The Journal of Physical Chemistry. B. 115: 4689-95. PMID 21462939 DOI: 10.1021/jp201085c  0.64
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  1
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  1
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  1
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  1
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  1
2011 Wanunu M, Cohen-Karni D, Johnson RR, Fields L, Benner J, Peterman N, Zheng Y, Klein ML, Drndic M. Discrimination of methylcytosine from hydroxymethylcytosine in DNA molecules. Journal of the American Chemical Society. 133: 486-92. PMID 21155562 DOI: 10.1021/ja107836t  1
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  1
2011 Yasaka Y, Klein ML, Nakahara M, Matubayasi N. Communication: Exploring the reorientation of benzene in an ionic liquid via molecular dynamics: Effect of temperature and solvent effective charge on the slow dynamics Journal of Chemical Physics. 134. DOI: 10.1063/1.3592530  1
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  1
2011 Shinoda W, Devane R, Klein ML. Coarse-grained force field for ionic surfactants Soft Matter. 7: 6178-6186. DOI: 10.1039/c1sm05173c  1
2011 Bhargava BL, Yasaka Y, Klein ML. Computational studies of room temperature ionic liquid-water mixtures Chemical Communications. 47: 6228-6241. DOI: 10.1039/c1cc10575b  1
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  1
2011 Bhargava BL, Klein ML. Nanoscale organization in aqueous dicationic ionic liquid solutions Journal of Physical Chemistry B. 115: 10439-10446. DOI: 10.1021/jp204413n  1
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 Journal of Physical Chemistry B. 115: 14136-14140. DOI: 10.1021/jp204007w  1
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  1
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  1
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  1
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  1
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  1
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  1
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  0.76
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  1
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  1
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  1
2010 Loverde SM, Ortiz V, Kamien RD, Klein ML, Discher DE. Curvature-driven molecular demixing in the budding and breakup of mixed component Worm-like Micelles. Soft Matter. 6: 1419-1425. PMID 20668645 DOI: 10.1039/b919581e  1
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  1
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  1
2010 Treptow W, Klein ML. The membrane-bound state of K2P potassium channels. Journal of the American Chemical Society. 132: 8145-51. PMID 20491479 DOI: 10.1021/ja102191s  1
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  1
2010 Shinoda W, DeVane R, Klein ML. Zwitterionic lipid assemblies: molecular dynamics studies of monolayers, bilayers, and vesicles using a new coarse grain force field. The Journal of Physical Chemistry. B. 114: 6836-49. PMID 20438090 DOI: 10.1021/jp9107206  1
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  0.76
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  0.76
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  1
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  1
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  1
2010 Tew GN, Scott RW, Klein ML, Degrado WF. De novo design of antimicrobial polymers, foldamers, and small molecules: from discovery to practical applications. Accounts of Chemical Research. 43: 30-9. PMID 19813703 DOI: 10.1021/ar900036b  1
2010 Vemparala S, Domen C, Klein ML. Computational studies on the interactions of inhalational anesthetics with proteins Accounts of Chemical Research. 43: 103-110. PMID 19788306 DOI: 10.1021/ar900149j  1
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  1
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  1
2010 Sit PHL, Migliore A, Klein ML, Marzari N. Quantitative Description of Electron Transfer Reactions Fuel Cell Science: Theory, Fundamentals, and Biocatalysis. 457-487. DOI: 10.1002/9780470630693.ch15  1
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  0.8
2009 Devane R, Shinoda W, Moore PB, Klein ML. A Transferable Coarse Grain Non-bonded Interaction Model For Amino Acids. Journal of Chemical Theory and Computation. 5: 2115-2124. PMID 20161179  0.76
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  1
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  1
2009 Johnson RR, Rego BJ, Johnson AT, Klein ML. Computational study of a nanobiosensor: a single-walled carbon nanotube functionalized with the coxsackie-adenovirus receptor. The Journal of Physical Chemistry. B. 113: 11589-93. PMID 19435308 DOI: 10.1021/jp901999a  1
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  1
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  1
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  1
2009 Johnson RR, Kohlmeyer A, Johnson AT, Klein ML. Free energy landscape of a DNA-carbon nanotube hybrid using replica exchange molecular dynamics. Nano Letters. 9: 537-41. PMID 19161335 DOI: 10.1021/nl802645d  1
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  1
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  1
2009 Oh KJ, Klein ML. Effects of halothane on dimyristoylphosphatidylcholine lipid bilayer structure: A molecular dynamics simulation study Bulletin of the Korean Chemical Society. 30: 2087-2092. DOI: 10.5012/bkcs.2009.30.9.2087  1
2009 Bhargava BL, Klein ML. Formation of micelles in aqueous solutions of a room temperature ionic liquid: A study using coarse grained molecular dynamics Molecular Physics. 107: 393-401. DOI: 10.1080/00268970902810283  1
2009 Balasubramanian S, Kohlmeyer A, Klein ML. Ab initio molecular dynamics study of supercritical carbon dioxide including dispersion corrections Journal of Chemical Physics. 131. DOI: 10.1063/1.3245962  1
2009 Bhargava BL, Klein ML. Aqueous solutions of imidazolium ionic liquids: Molecular dynamics studies Soft Matter. 5: 3475-3480. DOI: 10.1039/b908046e  1
2009 Migliore A, Corni S, Varsano D, Klein ML, DiFelice R. First principles effective electronic couplings for hole transfer in natural and size-expanded DNA Journal of Physical Chemistry B. 113: 9402-9415. DOI: 10.1021/jp904295q  1
2009 Bhargava BL, Klein ML. Initial stages of Aggregation in aqueous solutions of ionic liquids: molecular dynamics studies Journal of Physical Chemistry B. 113: 9499-9505. DOI: 10.1021/jp903560y  1
2009 Pantano DA, Klein ML. Characterization of membrane-protein interactions for the leucine transporter from aquifex aeolicus by molecular dynamics calculations Journal of Physical Chemistry B. 113: 13715-13722. DOI: 10.1021/jp901840u  1
2009 Hénin J, Shinoda W, Klein ML. Models for phosphatidylglycerol lipids put to a structural test Journal of Physical Chemistry B. 113: 6958-6963. DOI: 10.1021/jp900645z  1
2009 Bhargava BL, Klein ML. Molecular dynamics studies of cation aggregation in the room temperature ionic liquid [Ciomim][Br] in aqueous solution Journal of Physical Chemistry A. 113: 1898-1904. DOI: 10.1021/jp8068865  1
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  1
2009 Devane R, Shinoda W, Moore PB, Klein ML. Transferable coarse grain nonbonded interaction model for amino acids Journal of Chemical Theory and Computation. 5: 2115-2124. DOI: 10.1021/ct800441u  1
2009 Migliore A, Sit PHL, Klein ML. Evaluation of electronic coupling in transition-metal systems using DFT: Application to the hexa-aquo ferric-ferrous redox couple Journal of Chemical Theory and Computation. 5: 307-323. DOI: 10.1021/ct800340v  1
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  1
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  1
2008 Bhargava BL, Balasubramanian S, Klein ML. Modelling room temperature ionic liquids. Chemical Communications (Cambridge, England). 3339-51. PMID 18633489 DOI: 10.1039/b805384g  1
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  1
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  1
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  1
2008 Johnson RR, Johnson AT, Klein ML. Probing the structure of DNA-carbon nanotube hybrids with molecular dynamics. Nano Letters. 8: 69-75. PMID 18069867 DOI: 10.1021/nl071909j  1
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  1
2008 Cossaro A, Mazzarello R, Rousseau R, Casalis L, Verdini A, Kohlmeyer A, Floreano L, Scandolo S, Morgante A, Klein ML, Scoles G. X-ray diffraction and computation yield the structure of alkanethiols on gold(111) Science. 321: 943-946. DOI: 10.1126/science.1158532  1
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  1
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  0.84
2007 Discher DE, Ortiz V, Srinivas G, Klein ML, Kim Y, Christian D, Cai S, Photos P, Ahmed F. Emerging Applications of Polymersomes in Delivery: from Molecular Dynamics to Shrinkage of Tumors. Progress in Polymer Science. 32: 838-857. PMID 24692840 DOI: 10.1016/j.progpolymsci.2007.05.011  1
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  1
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  0.6
2007 Lamoureux G, Klein ML, Bernèche S. A stable water chain in the hydrophobic pore of the AmtB ammonium transporter. Biophysical Journal. 92: L82-4. PMID 17351012 DOI: 10.1529/biophysj.106.102756  1
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  0.64
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  1
2007 Dal Peraro M, Spiegel K, Lamoureux G, De Vivo M, DeGrado WF, Klein ML. Modeling the charge distribution at metal sites in proteins for molecular dynamics simulations. Journal of Structural Biology. 157: 444-53. PMID 17188512 DOI: 10.1016/j.jsb.2006.10.019  1
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  1
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  1
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  1
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  1
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  1
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  1
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  0.84
2006 Vemparala S, Saiz L, Eckenhoff RG, Klein ML. Partitioning of anesthetics into a lipid bilayer and their interaction with membrane-bound peptide bundles. Biophysical Journal. 91: 2815-25. PMID 16877515 DOI: 10.1529/biophysj.106.085324  1
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  0.84
2006 Knight C, Singer SJ, Kuo JL, Hirsch TK, Ojamäe L, Klein ML. Hydrogen bond topology and the ice VII/VIII and Ih/XI proton ordering phase transitions. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 73: 056113. PMID 16803004 DOI: 10.1103/PhysRevE.73.056113  1
2006 Ahmed F, Pakunlu RI, Srinivas G, Brannan A, Bates F, Klein ML, Minko T, Discher DE. Shrinkage of a rapidly growing tumor by drug-loaded polymersomes: pH-triggered release through copolymer degradation. Molecular Pharmaceutics. 3: 340-50. PMID 16749866 DOI: 10.1021/mp050103u  1
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  0.64
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  1
2006 Tang H, Doerksen RJ, Jones TV, Klein ML, Tew GN. Biomimetic facially amphiphilic antibacterial oligomers with conformationally stiff backbones. Chemistry & Biology. 13: 427-35. PMID 16632255 DOI: 10.1016/j.chembiol.2006.02.007  1
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  1
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+  1
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  1
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  0.68
2006 Domene C, Vemparala S, Klein ML, Vénien-Bryan C, Doyle DA. Role of aromatic localization in the gating process of a potassium channel. Biophysical Journal. 90: L01-3. PMID 16169989 DOI: 10.1529/biophysj.105.072116  1
2006 Khurana E, Nelsen SO, Ensing B, Klein ML. Self-assembling cyclic peptides: Molecular dynamics studies of dimers in polar and nonpolar solvents Journal of Physical Chemistry B. 110: 18965-18972. DOI: 10.1021/jp057471y  1
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. DOI: 10.1021/ar040198i  1
2006 Charlie Johnson AT, Staii C, Chen M, Khamis S, Johnson R, Klein ML, Gelperin A. DNA-decorated carbon nanotubes for chemical sensing Physica Status Solidi (B) Basic Research. 243: 3252-3256. DOI: 10.1002/pssb.200669148  1
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  1
2005 Mella M, Kuo JL, Clary DC, Klein ML. Nuclear quantum effects on the structure and energetics of (H2O)6H+. Physical Chemistry Chemical Physics : Pccp. 7: 2324-32. PMID 19785117 DOI: 10.1039/b501678a  1
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  1
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  0.64
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  1
2005 Srinivas G, Discher DE, Klein ML. Key roles for chain flexibility in block copolymer membranes that contain pores or make tubes. Nano Letters. 5: 2343-9. PMID 16351175 DOI: 10.1021/nl051515x  1
2005 Kuo JL, Klein ML, Kuhs WF. The effect of proton disorder on the structure of ice-Ih: a theoretical study. The Journal of Chemical Physics. 123: 134505. PMID 16223312 DOI: 10.1063/1.2036971  1
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  1
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  1
2005 De Vivo M, Ensing B, Klein ML. Computational study of phosphatase activity in soluble epoxide hydrolase: High efficiency through a water bridge mediated proton shuttle Journal of the American Chemical Society. 127: 11226-11227. PMID 16089435 DOI: 10.1021/ja053049j  1
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  0.64
2005 Singer SJ, Kuo JL, Hirsch TK, Knight C, Ojamäe L, Klein ML. Hydrogen-bond topology and the ice VII/VIII and ice Ih/XI proton-ordering phase transitions. Physical Review Letters. 94: 135701. PMID 15904003 DOI: 10.1103/PhysRevLett.94.135701  1
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  1
2005 Ensing B, Klein ML. Perspective on the reactions between F- and CH 3CH2F: The free energy landscape of the E2 and S N2 reaction channels Proceedings of the National Academy of Sciences of the United States of America. 102: 6755-6759. PMID 15863622 DOI: 10.1073/pnas.0408094102  1
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  0.84
2005 Wu CC, Lin CK, Chang HC, Jiang JC, Kuo JL, Klein ML. Protonated clathrate cages enclosing neutral water molecules: (H+)(H2O)21 and (H+)(H2O)28. The Journal of Chemical Physics. 122: 074315. PMID 15743240 DOI: 10.1063/1.1843816  1
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  0.84
2005 Kuo JL, Klein ML. Structure of protonated water clusters: low-energy structures and finite temperature behavior. The Journal of Chemical Physics. 122: 024516. PMID 15638607 DOI: 10.1063/1.1832597  1
2005 Pickholz M, Saiz L, Klein ML. Concentration effects of volatile anesthetics on the properties of model membranes: a coarse-grain approach. Biophysical Journal. 88: 1524-34. PMID 15613628 DOI: 10.1529/biophysj.104.044354  1
2005 Saiz L, Klein ML. The transmembrane domain of the acetylcholine receptor: insights from simulations on synthetic peptide models. Biophysical Journal. 88: 959-70. PMID 15556982 DOI: 10.1529/biophysj.104.049726  1
2005 Lin CK, Wu CC, Wang YS, Lee YT, Chang HC, Kuo JL, Klein ML. Vibrational predissociation spectra and hydrogen-bond topologies of H +(H2O)9-11 Physical Chemistry Chemical Physics. 7: 938-944. DOI: 10.1039/b412281j  1
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 Journal of Physical Chemistry B. 109: 6676-6687. DOI: 10.1021/jp045571i  1
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  0.68
2004 Doerksen RJ, Chen B, Liu D, Tew GN, Degrado WF, Klein ML. Controlling the conformation of arylamides: computational studies of intramolecular hydrogen bonds between amides and ethers or thioethers. Chemistry (Weinheim An Der Bergstrasse, Germany). 10: 5008-16. PMID 15372664 DOI: 10.1002/chem.200400176  1
2004 Srinivas G, Discher DE, Klein ML. Self-assembly and properties of diblock copolymers by coarse-grain molecular dynamics. Nature Materials. 3: 638-44. PMID 15300242 DOI: 10.1038/nmat1185  1
2004 Kuo JL, Klein ML. Dissociation of hydrogen fluoride in HF(H(2)O)(7). The Journal of Chemical Physics. 120: 4690-5. PMID 15267329 DOI: 10.1063/1.1644793  1
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  0.68
2004 Liu D, Choi S, Chen B, Doerksen RJ, Clements DJ, Winkler JD, Klein ML, DeGrado WF. Nontoxic membrane-active antimicrobial arylamide oligomers. Angewandte Chemie (International Ed. in English). 43: 1158-62. PMID 14983462 DOI: 10.1002/anie.200352791  1
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  1
2004 Kuo JL, Klein ML. Structure of Ice-VII and Ice-VIII: A quantum mechanical study Journal of Physical Chemistry B. 108: 19634-19639. DOI: 10.1021/jp0482363  1
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  1
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  1
2004 Pophristic V, Klein ML, Holerca MN. Modeling small aluminum chlorohydrate polymers Journal of Physical Chemistry A. 108: 113-120. DOI: 10.1021/jp0360422  1
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: 9492-9493. DOI: 10.1021/ja048285t  1
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.  1
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  0.32
2003 Doerksen RJ, Chen B, Yuan J, Winkler JD, Klein ML. Novel conformationally-constrained beta-peptides characterized by 1H NMR chemical shifts. Chemical Communications (Cambridge, England). 2534-5. PMID 14594267  0.64
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+  0.64
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  1
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  1
2003 Doerksen RJ, Chen B, Klein ML. Intramolecular hydrogen bonds: Ab initio Car-Parrinello simulations of arylamide torsions Chemical Physics Letters. 380: 150-157. DOI: 10.1016/j.cplett.2003.08.112  1
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  1
2002 Saiz L, Bandyopadhyay S, Klein ML. Towards an understanding of complex biological membranes from atomistic molecular dynamics simulations. Bioscience Reports. 22: 151-73. PMID 12428899 DOI: 10.1023/A:1020130420869  1
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  0.64
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  1
2002 Lopez CF, Montal M, Blasie JK, Klein ML, Moore PB. Molecular dynamics investigation of membrane-bound bundles of the channel-forming transmembrane domain of viral protein U from the human immunodeficiency virus HIV-1. Biophysical Journal. 83: 1259-67. PMID 12202353 DOI: 10.1016/S0006-3495(02)73898-8  0.64
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  0.84
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  1
2002 Tew GN, Liu D, Chen B, Doerksen RJ, Kaplan J, Carroll PJ, Klein ML, DeGrado WF. De novo design of biomimetic antimicrobial polymers. Proceedings of the National Academy of Sciences of the United States of America. 99: 5110-4. PMID 11959961 DOI: 10.1073/pnas.082046199  1
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  1
2002 Saiz L, Klein ML. Electrostatic interactions in a neutral model phospholipid bilayer by molecular dynamics simulations Journal of Chemical Physics. 116: 3052-3057. DOI: 10.1063/1.1436077  1
2002 Snyder RG, Tu K, Klein ML, Mendelssohn R, Strauss HL, Sun W. Acyl chain conformation and packing in dipalmitoylphosphatidylcholine bilayers from MD simulation and IR spectroscopy Journal of Physical Chemistry B. 106: 6273-6288. DOI: 10.1021/jp012145d  1
2002 Lopez CF, Moore PB, Shelley JC, Shelley MY, Klein ML. Computer simulation studies of biomembranes using a coarse grain model Computer Physics Communications. 147: 1-6. DOI: 10.1016/S0010-4655(02)00195-9  1
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  1
2001 Moore PB, Lopez CF, Klein ML. Dynamical properties of a hydrated lipid bilayer from a multinanosecond molecular dynamics simulation. Biophysical Journal. 81: 2484-94. PMID 11606264 DOI: 10.1016/S0006-3495(01)75894-8  1
2001 Saiz L, Klein ML. Influence of highly polyunsaturated lipid acyl chains of biomembranes on the NMR order parameters Journal of the American Chemical Society. 123: 7381-7387. PMID 11472169 DOI: 10.1021/ja003987d  1
2001 Saiz L, Klein ML. Structural properties of a highly polyunsaturated lipid bilayer from molecular dynamics simulations Biophysical Journal. 81: 204-216. PMID 11423407 DOI: 10.1016/S0006-3495(01)75692-5  1
2001 Shelley JC, Shelley MY, Reeder RC, Bandyopadhyay S, Moore PB, Klein ML. Simulations of phospholipids using a coarse grain model Journal of Physical Chemistry B. 105: 9785-9792. DOI: 10.1021/jp011637n  1
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  0.56
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  1
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  1
2000 Newns DM, Zhong Q, Moore PB, Husslein T, Pattnaik P, Klein ML. Molecular dynamics study of structure and gating of low molecular weight ion channels Parallel Computing. 26: 965-976. DOI: 10.1016/S0167-8191(00)00021-1  1
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  1
1999 Dieckmann GR, Lear JD, Zhong Q, Klein ML, DeGrado WF, Sharp KA. Exploration of the structural features defining the conduction properties of a synthetic ion channel Biophysical Journal. 76: 618-630. PMID 9929468 DOI: 10.1016/S0006-3495(99)77230-9  1
1998 Husslein T, Moore PB, Zhong Q, Newns DM, Pattnaik PC, Klein ML. Molecular dynamics simulation of a hydrated diphytanol phosphatidylcholine lipid bilayer containing an alpha-helical bundle of four transmembrane domains of the influenza A virus M2 protein. Faraday Discussions. 201-8; discussion 22. PMID 10822610 DOI: 10.1039/A806675B  1
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  1
1998 Zhong Q, Husslein T, Moore PB, Newns DM, Pattnaik P, Klein ML. The M2 channel of influenza A virus: A molecular dynamics study Febs Letters. 434: 265-271. PMID 9742936 DOI: 10.1016/S0014-5793(98)00988-0  1
1998 Moore PB, Zhong Q, Husslein T, Klein ML. Simulation of the HIV-1 Vpu transmembrane domain as a pentameric bundle Febs Letters. 431: 143-148. PMID 9708891 DOI: 10.1016/S0014-5793(98)00714-5  1
1998 Zhong Q, Moore PB, Newns DM, Klein ML. Molecular dynamics study of the LS3 voltage-gated ion channel Febs Letters. 427: 267-270. PMID 9607325 DOI: 10.1016/S0014-5793(98)00304-4  1
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  1
1998 Miura S, Tuckerman ME, Klein ML. An ab initio path integral molecular dynamics study of double proton transfer in the formic acid dimer Journal of Chemical Physics. 109: 5290-5299. DOI: 10.1063/1.477147  1
1998 Husslein T, Newns DM, Pattnaik PC, Zhong Q, Moore PB, Klein ML. Constant pressure and temperature molecular-dynamics simulation of the hydrated diphytanolphosphatidylcholine lipid bilayer Journal of Chemical Physics. 109: 2826-2832. DOI: 10.1063/1.476835  1
1998 Kinugawa K, Moore PB, Klein ML. Centroid path integral molecular-dynamics studies of a para-hydrogen slab containing a lithium impurity Journal of Chemical Physics. 109: 610-617. DOI: 10.1063/1.476598  1
1998 Alivisatos AP, Barbara PF, Castleman AW, Chang J, Dixon DA, Klein ML, McLendon GL, Miller JS, Ratner MA, Rossky PJ, Stupp SI, Thompson ME. From molecules to materials: Current trends and future directions Advanced Materials. 10: 1297-1336.  1
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  1
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  1
1997 Kinugawa K, Moore PB, Klein ML. Centroid path integral molecular dynamics simulation of lithium para-hydrogen clusters Journal of Chemical Physics. 106: 1154-1169.  1
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  1
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  1
1996 Martyna GJ, Tuckerman ME, Tobias DJ, Klein ML. Explicit reversible integrators for extended systems dynamics Molecular Physics. 87: 1117-1157.  1
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.  1
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.  1
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  1
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  1
1995 Ferrario M, Klein ML, McDonald IR. Cation transport in lithium sulphate based crystals Molecular Physics. 86: 923-938. DOI: 10.1080/00268979500102491  1
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.  1
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  1
1994 Deng Z, Klein ML, Martyna GJ. Electronic states and the metal-insulator transition in caesium-ammonia solutions Journal of the Chemical Society, Faraday Transactions. 90: 2009-2013. DOI: 10.1039/FT9949002009  1
1994 Cheng A, Klein ML. Orientational ordering in the solid fullerene oxide: C60O Journal of the Chemical Society, Faraday Transactions. 90: 253-261. DOI: 10.1039/FT9949000253  1
1994 Martyna GJ, Tobias DJ, Klein ML. Constant pressure molecular dynamics algorithms The Journal of Chemical Physics. 101: 4177-4189.  1
1994 Cardini G, Bini R, Salvi PR, Schettino V, Klein ML, Strongin RM, Brard L, Smith AB. Infrared spectrum of two fullerene derivatives: C60O and C61H2 Journal of Physical Chemistry. 98: 9966-9971.  1
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.  1
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  1
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  1
1993 Tuckerman ME, Berne BJ, Martyna GJ, Klein ML. Efficient molecular dynamics and hybrid Monte Carlo algorithms for path integrals The Journal of Chemical Physics. 99: 2796-2808.  1
1993 Tobias DJ, Martyna GJ, Klein ML. Molecular dynamics simulations of a protein in the canonical ensemble Journal of Physical Chemistry. 97: 12959-12966.  1
1992 Cheng A, Klein ML. C60O: A molecular dynamics study of rotation in the solid phase solid phase Journal of the Chemical Society, Faraday Transactions. 88: 1949-1951. DOI: 10.1039/FT9928801949  1
1992 Scharf D, Martyna GJ, Klein ML. Isotope effect on the melting of para-hydrogen and ortho-deuterium clusters Chemical Physics Letters. 197: 231-235. DOI: 10.1016/0009-2614(92)85760-8  1
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  1
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  1
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.  1
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  1
1986 Evans R, Fisher ME, Widom B, Lynden-Bell RM, Phillips P, O'Shea SF, Thomas RK, Morrison JA, Nicholson D, Suzanne J, Chan MHW, Inaba A, Rowlinson JS, Klein ML, Van Swol F, et al. General discussion Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics. 82: 1817-1869. DOI: 10.1039/F29868201817  1
1986 Lynden-Bell RM, Impey RW, Klein ML. Investigation of the lattice vibrations of solid NaNO2 by means of molecular dynamics calculations Chemical Physics. 109: 25-33. DOI: 10.1016/0301-0104(86)80181-1  1
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  1
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  1
1983 Lévesque D, Weis JJ, Klein ML. New high-pressure phase of solid He4 is bcc Physical Review Letters. 51: 670-673. DOI: 10.1103/PhysRevLett.51.670  1
1983 Joos B, Bergersen B, Klein ML. Ground-state properties of xenon on graphite Physical Review B. 28: 7219-7224. DOI: 10.1103/PhysRevB.28.7219  1
1983 Goddard JD, Klein ML. Structure of the nitrite ion Physical Review A. 28: 1141-1143. DOI: 10.1103/PhysRevA.28.1141  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
1981 Klein ML, McDonald IR. Is hydrogen chloride an associated liquid? Molecular Physics. 42: 243-247. DOI: 10.1080/00268978100100211  1
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  1
1980 Klein ML, Levesque D, Weis JJ. Molecular-dynamics study of solid γ-O2 Physical Review B. 21: 5785-5792. DOI: 10.1103/PhysRevB.21.5785  1
1980 Murthy CS, Singer K, Klein ML, McDonald IR. Pairwise additive effective potentials for nitrogen Molecular Physics. 41: 1387-1399. DOI: 10.1080/00268978000103611  1
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  1
1979 Buyers WJL, Dolling G, Jacucci G, Klein ML, Glyde HR. Anharmonic phonon response in aluminum: A neutron-scattering test of computer-simulation calculations Physical Review B. 20: 4859-4863. DOI: 10.1103/PhysRevB.20.4859  1
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.  1
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  1
1977 Glyde HR, Hansen JP, Klein ML. Anharmonic lattice dynamics of solid potassium Physical Review B. 16: 3476-3483. DOI: 10.1103/PhysRevB.16.3476  1
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  1
1976 Alder BJ, Strauss HL, Weis JJ, Hansen JP, Klein ML. A molecular dynamics study of the intensity and band shape of depolarized light scattered from rare-gas crystals Physica B+C. 83: 249-258. DOI: 10.1016/0378-4363(76)90118-2  1
1973 Klein ML, Koehler TR, Gray RL. Thermodynamic properties of solid argon and krypton Physical Review B. 7: 1571-1574. DOI: 10.1103/PhysRevB.7.1571  1
1973 Murphy RD, Klein ML. Radial distribution function of liquid sodium Physical Review A. 8: 2640-2644. DOI: 10.1103/PhysRevA.8.2640  1
1973 Farrar JM, Lee YT, Goldman VV, Klein ML. Neon interatomic potentials from scattering data and crystalline properties Chemical Physics Letters. 19: 359-362. DOI: 10.1016/0009-2614(73)80379-3  1
1973 Gibbons TG, Klein ML, Murphy RD. The elastic constants of solid Ar Chemical Physics Letters. 18: 325-328. DOI: 10.1016/0009-2614(73)80180-0  1
1972 Klein ML, Murphy RD. Elastic constants of solid Ar, Kr, and Xe: A monte carlo study Physical Review B. 6: 2433-2442. DOI: 10.1103/PhysRevB.6.2433  1
1972 Klein ML, Martin DL. Comments on the claimed difference between the thermal and elastic Debye temperatures of copper near 0° K Physics Letters A. 38: 430. DOI: 10.1016/0375-9601(72)90238-1  1
1972 Klein ML, Horton GK. The rise of self-consistent phonon theory Journal of Low Temperature Physics. 9: 151-166. DOI: 10.1007/BF00654839  1
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  1
1971 Klein ML, Hoover WG. Comparison of classical monte carlo experiments with improved self-consistent phonon theory: Thermodynamic properties of solid Xe Physical Review B. 4: 539-542. DOI: 10.1103/PhysRevB.4.539  1
1971 Klein ML, Hoover WG. Comparison of classical monte carlo experiments with self-consistent phonon theory: Elastic constants for solid xenon Physical Review B. 4: 537-538. DOI: 10.1103/PhysRevB.4.537  1
1971 Glyde HR, Klein ML. Anharmonic effects and the lattice dynamics of insulators C R C Critical Reviews in Solid State Sciences. 2: 181-254. DOI: 10.1080/10408437108243429  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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