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Michael Klein

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TOP 3
Letícia Stock; Werner Treptow; Vincenzo Carnevale; Lucie Delemotte; Michael L Klein
Conduction in a biological sodium selective channel.
Jun Wang; Yibing Wu; Giacomo Fiorin; Michael L Klein; Robert A Lamb; Chunlong Ma; Lawrence H Pinto; Jizhou Wang; William F Degrado
Structure and inhibition of the drug-resistant S31N mutant of the M2 ion channel of influenza A virus.
Arindam Bankura; Vincenzo Carnevale; Michael L Klein
Hydration structure of salt solutions from ab initio molecular dynamics.

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All Publications

2013: Letícia Stock; Werner Treptow; Vincenzo Carnevale; Lucie Delemotte; Michael L Klein
Conduction in a biological sodium selective channel.
The journal of physical chemistry. B 2013;117(14):3782-9.
2013: Jun Wang; Yibing Wu; Giacomo Fiorin; Michael L Klein; Robert A Lamb; Chunlong Ma; Lawrence H Pinto; Jizhou Wang; William F Degrado
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 2013;110(4):1315-20.
2013: Arindam Bankura; Vincenzo Carnevale; Michael L Klein
Hydration structure of salt solutions from ab initio molecular dynamics.
The Journal of chemical physics 2013;138(1):014501.
2012: Cristiano Amaral; Vincenzo Carnevale; Michael L Klein; Werner Treptow
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 2012;109(52):21336-41.
2012: Annika F Barber; Vincenzo Carnevale; S G Raju; Werner Treptow; Cristiano Amaral; Michael L Klein
Hinge-bending motions in the pore domain of a bacterial voltage-gated sodium channel.
Biochimica et biophysica acta 2012;1818(9):2120-5.
2012: Sharon M Loverde; Michael L Klein; Dennis E Discher
Nanoparticle shape improves delivery: rational coarse grain molecular dynamics (rCG-MD) of taxol in worm-like PEG-PCL micelles.
Advanced materials (Deerfield Beach, Fla.) 2012;24(28):3823-30.
2012: David N LeBard; Roderic G Eckenhoff; Jérôme Hénin; Michael L Klein; Grace Brannigan
General anesthetics predicted to block the GLIC pore with micromolar affinity.
PLoS computational biology 2012;8(5):e1002532.
2011: Jun Wang; Tuo Wang; Vincenzo Carnevale; Giacomo Fiorin; Mei Hong; Fanghao Hu; Michael L Klein; Robert A Lamb; Chunlong Ma; Lawrence H Pinto; William F DeGrado
Molecular dynamics simulation directed rational design of inhibitors targeting drug-resistant mutants of influenza A virus M2.
Journal of the American Chemical Society 2011;133(32):12834-41.
2011: Diego A Pantano; Michael L Klein; Dennis E Discher; Preston B Moore
Morphologies of charged diblock copolymers simulated with a neutral coarse-grained model.
The journal of physical chemistry. B 2011;115(16):4689-95.
2011: Lucie Delemotte; Mounir Tarek; Michael L Klein; Cristiano Amaral; Werner Treptow
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 2011;108(15):6109-14.
2011: Jason E Donald; Yao Zhang; Giacomo Fiorin; Vincenzo Carnevale; David R Slochower; Feng Gai; Michael L Klein; William F DeGrado
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 2011;108(10):3958-63.
2011: Meni Wanunu; Yu Zheng; Jack Benner; devora cohen-karni; Lauren Fields; Robert R Johnson; Michael L Klein; Neil Peterman; Marija Drndic
Discrimination of methylcytosine from hydroxymethylcytosine in DNA molecules.
Journal of the American Chemical Society 2011;133(3):486-92.
2010: Lucie Delemotte; Werner Treptow; Michael L Klein; Mounir Tarek
Effect of sensor domain mutations on the properties of voltage-gated ion channels: molecular dynamics studies of the potassium channel Kv1.2.
Biophysical journal 2010;99(9):L72-4.
2010: Ming-Hsun Ho; Marco De Vivo; Matteo Dal Peraro; Michael L Klein
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 2010;132(39):13702-12.
2010: Rudresh Acharya; Vincenzo Carnevale; Giacomo Fiorin; Benjamin G Levine; Alexei L Polishchuk; Victoria Balannik; Ilan Samish; Robert A Lamb; Lawrence H Pinto; William F DeGrado; Michael L Klein
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 2010;107(34):15075-80.
2010: Xibing He; Olgun Guvench; Alexander D. Mackerell; Michael L Klein
Atomistic simulation study of linear alkylbenzene sulfonates at the water/air interface.
The journal of physical chemistry. B 2010;114(30):9787-94.
2010: Virgil Percec; Daniela A Wilson; Pawaret Leowanawat; Christopher J Wilson; Andrew D Hughes; Mark S Kaucher; Daniel A Hammer; Dalia H Levine; Anthony J Kim; Frank S Bates; Kevin P Davis; Timothy P Lodge; Michael L Klein; Russell H DeVane; Emad Aqad; Brad M Rosen; Andreea O Argintaru; Monika J Sienkowska; Kari Rissanen; Sami Nummelin; Jarmo Ropponen
Self-assembly of Janus dendrimers into uniform dendrimersomes and other complex architectures.
Science (New York, N.Y.) 2010;328(5981):1009-14.
2010: Gregory N Tew; Richard W Scott; Michael L Klein; William F DeGrado
De novo design of antimicrobial polymers, foldamers, and small molecules: from discovery to practical applications.
Accounts of chemical research 2010;43(1):30-9.
2010: Satyavani Vemparala; Carmen Domene; Michael L Klein
Computational studies on the interactions of inhalational anesthetics with proteins.
Accounts of chemical research 2010;43(1):103-10.
2010: Robert R Johnson; A T Charlie Johnson; Michael L Klein
The nature of DNA-base-carbon-nanotube interactions.
Small (Weinheim an der Bergstrasse, Germany) 2010;6(1):31-4.
2009: Diego A Pantano; Michael L Klein
Characterization of membrane-protein interactions for the leucine transporter from Aquifex aeolicus by molecular dynamics calculations.
The journal of physical chemistry. B 2009;113(42):13715-22.
2009: Sundaram Balasubramanian; Axel Kohlmeyer; Michael L Klein
Ab initio molecular dynamics study of supercritical carbon dioxide including dispersion corrections.
The Journal of chemical physics 2009;131(14):144506.
2009: Robert R Johnson; Blake Jon Rego; A T Charlie Johnson; Michael L Klein
Computational study of a nanobiosensor: a single-walled carbon nanotube functionalized with the coxsackie-adenovirus receptor.
The journal of physical chemistry. B 2009;113(34):11589-93.
2009: Agostino Migliore; Stefano Corni; Daniele Varsano; Michael L Klein; Rosa Di Felice
First principles effective electronic couplings for hole transfer in natural and size-expanded DNA.
The journal of physical chemistry. B 2009;113(28):9402-15.
2009: B L Bhargava; Michael L Klein
Initial stages of aggregation in aqueous solutions of ionic liquids: molecular dynamics studies.
The journal of physical chemistry. B 2009;113(28):9499-505.
2009: Jérôme Hénin; Wataru Shinoda; Michael L Klein
Models for phosphatidylglycerol lipids put to a structural test.
The journal of physical chemistry. B 2009;113(19):6958-63.
2009: Christopher A Butts; Jin Xi; Grace Brannigan; Abdalla A Saad; Srinivasan Venkatachalan; Robert A Pearce; Michael L Klein; Roderic G Eckenhoff; Ivan J Dmochowski
Identification of a fluorescent general anesthetic, 1-aminoanthracene.
Proceedings of the National Academy of Sciences of the United States of America 2009;106(16):6501-6.
2009: Ming-Hsun Ho; Michael L Klein; I-F William Kuo
Bulk and interfacial aqueous fluoride: an investigation via first principles molecular dynamics.
The journal of physical chemistry. A 2009;113(10):2070-4.
2009: B L Bhargava; Michael L Klein
Molecular dynamics studies of cation aggregation in the room temperature ionic liquid [C10mim][Br] in aqueous solution.
The journal of physical chemistry. A 2009;113(10):1898-904.
2009: Werner Treptow; Mounir Tarek; Michael L Klein
Initial response of the potassium channel voltage sensor to a transmembrane potential.
Journal of the American Chemical Society 2009;131(6):2107-9.
2009: Robert R Johnson; Axel Kohlmeyer; Alan T Johnson; Michael L Klein
Free energy landscape of a DNA-carbon nanotube hybrid using replica exchange molecular dynamics.
Nano letters 2009;9(2):537-41.
2009: Ekta Khurana; Matteo Dal Peraro; Russell DeVane; Satyavani Vemparala; William F DeGrado; Michael L Klein
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 2009;106(4):1069-74.
2008: Grace Brannigan; Jérôme Hénin; Richard Law; Roderic G Eckenhoff; Michael L Klein
Embedded cholesterol in the nicotinic acetylcholine receptor.
Proceedings of the National Academy of Sciences of the United States of America 2008;105(38):14418-23.
2008: Marco De Vivo; Matteo Dal Peraro; Michael L Klein
Phosphodiester cleavage in ribonuclease H occurs via an associative two-metal-aided catalytic mechanism.
Journal of the American Chemical Society 2008;130(33):10955-62.
2008: Michael L Klein; Wataru Shinoda
Large-scale molecular dynamics simulations of self-assembling systems.
Science (New York, N.Y.) 2008;321(5890):798-800.
2008: B L Bhargava; Sundaram Balasubramanian; Michael L Klein
Modelling room temperature ionic liquids.
Chemical communications (Cambridge, England) 2008;(29):3339-51.
2008: Carmen Domene; Michael L Klein; Davide Branduardi; Francesco Gervasio; Michele Parrinello
Conformational changes and gating at the selectivity filter of potassium channels.
Journal of the American Chemical Society 2008;130(29):9474-80.
2008: Jérôme Hénin; Wataru Shinoda; Michael L Klein
United-atom acyl chains for CHARMM phospholipids.
The journal of physical chemistry. B 2008;112(23):7008-15.
2008: Satyavani Vemparala; Carmen Domene; Michael L Klein
Interaction of anesthetics with open and closed conformations of a potassium channel studied via molecular dynamics and normal mode analysis.
Biophysical journal 2008;94(11):4260-9.
2008: Carmen Domene; Satyavani Vemparala; Simone Furini; Kim Sharp; Michael L Klein
The role of conformation in ion permeation in a K+ channel.
Journal of the American Chemical Society 2008;130(11):3389-98.
2008: Jennifer R Calhoun; Weixia Liu; Katrin Spiegel; Matteo Dal Peraro; Michael L Klein; Kathleen G Valentine; A Joshua Wand; William F DeGrado
Solution NMR structure of a designed metalloprotein and complementary molecular dynamics refinement.
Structure (London, England : 1993) 2008;16(2):210-5.
2008: Katrin Spiegel; Alessandra Magistrato; Patrick Maurer; Paolo Ruggerone; Ursula Rothlisberger; Paolo Carloni; Jan Reedijk; Michael L Klein
Parameterization of azole-bridged dinuclear platinum anticancer drugs via a QM/MM force matching procedure.
Journal of computational chemistry 2008;29(1):38-49.
2008: Robert R Johnson; Alan T Johnson; Michael L Klein
Probing the structure of DNA-carbon nanotube hybrids with molecular dynamics.
Nano letters 2008;8(1):69-75.
2007: Niny Rao; Marian N Holerca; Michael L Klein; Vojislava Pophristic
Computational study of the Zr4+ tetranuclear polymer, [Zr4(OH)8(H2O)16]8+.
The journal of physical chemistry. A 2007;111(45):11395-9.
2007: Katrin Spiegel; Alessandra Magistrato; Paolo Carloni; Jan Reedijk; Michael L Klein
Azole-bridged diplatinum anticancer compounds. Modulating DNA flexibility to escape repair mechanism and avoid cross resistance.
The journal of physical chemistry. B 2007;111(41):11873-6.
2007: Guillaume Lamoureux; Michael L Klein; Simon Bernèche
A stable water chain in the hydrophobic pore of the AmtB ammonium transporter.
Biophysical journal 2007;92(9):L82-4.
2007: Matteo Dal Peraro; Alejandro J Vila; Paolo Carloni; Michael L Klein
Role of zinc content on the catalytic efficiency of B1 metallo beta-lactamases.
Journal of the American Chemical Society 2007;129(10):2808-16.
2007: Matteo Dal Peraro; Katrin Spiegel; Guillaume Lamoureux; Marco De Vivo; William F DeGrado; Michael L Klein
Modeling the charge distribution at metal sites in proteins for molecular dynamics simulations.
Journal of structural biology 2007;157(3):444-53.
2007: Marco De Vivo; Bernd Ensing; Matteo Dal Peraro; german gomez; David W Christianson; Michael L Klein
Proton shuttles and phosphatase activity in soluble epoxide hydrolase.
Journal of the American Chemical Society 2007;129(2):387-94.
2006: Denis Bucher; Simone Raugei; Leonardo Guidoni; Matteo Dal Peraro; Ursula Rothlisberger; Paolo Carloni; Michael L Klein
Polarization effects and charge transfer in the KcsA potassium channel.
Biophysical chemistry 2006;124(3):292-301.
2006: Ekta Khurana; Steven O Nielsen; Michael L Klein
Gemini surfactants at the air/water interface: a fully atomistic molecular dynamics study.
The journal of physical chemistry. B 2006;110(44):22136-42.
2006: Katrin Spiegel; William F De Grado; Michael L Klein
Structural and dynamical properties of manganese catalase and the synthetic protein DF1 and their implication for reactivity from classical molecular dynamics calculations.
Proteins 2006;65(2):317-30.
2006: Jochen Blumberger; Michael L Klein
Reorganization free energies for long-range electron transfer in a porphyrin-binding four-helix bundle protein.
Journal of the American Chemical Society 2006;128(42):13854-67.
2006: Satyavani Vemparala; Leonor Saiz; Roderic G Eckenhoff; Michael L Klein
Partitioning of anesthetics into a lipid bilayer and their interaction with membrane-bound peptide bundles.
Biophysical journal 2006;91(8):2815-25.
2006: Ekta Khurana; Steven O Nielsen; Bernd Ensing; Michael L Klein
Self-assembling cyclic peptides: molecular dynamics studies of dimers in polar and nonpolar solvents.
The journal of physical chemistry. B 2006;110(38):18965-72.
2006: Francesco Gervasio; Michele Parrinello; Matteo Ceccarelli; Michael L Klein
Exploring the gating mechanism in the ClC chloride channel via metadynamics.
Journal of molecular biology 2006;361(2):390-8.
2006: Chris Knight; Sherwin J Singer; Jer-Lai Kuo; Tomas K Hirsch; Lars Ojamäe; Michael L Klein
Hydrogen bond topology and the ice VII/VIII and Ih/XI proton ordering phase transitions.
Physical review. E, Statistical, nonlinear, and soft matter physics 2006;73(5 Pt 2):056113.
2006: Fariyal Ahmed; Refika I Pakunlu; Goundla Srinivas; Aaron Brannan; Frank S Bates; Michael L Klein; Tamara Minko; Dennis E Discher
Shrinkage of a rapidly growing tumor by drug-loaded polymersomes: pH-triggered release through copolymer degradation.
Molecular pharmaceutics 2006;3(3):340-50.
2006: Satyavani Vemparala; Ivaylo Ivanov; Vojislava Pophristic; Katrin Spiegel; Michael L Klein
Ab initio calculations of intramolecular parameters for a class of arylamide polymers.
Journal of computational chemistry 2006;27(6):693-700.
2006: Jochen Blumberger; Bernd Ensing; Michael L Klein
Formamide hydrolysis in alkaline aqueous solution: insight from Ab initio metadynamics calculations.
Angewandte Chemie (International ed. in English) 2006;45(18):2893-7.
2006: Haizhong Tang; Robert J Doerksen; Ticora V Jones; Michael L Klein; Gregory N Tew
Biomimetic facially amphiphilic antibacterial oligomers with conformationally stiff backbones.
Chemistry & biology 2006;13(4):427-35.
2006: Ivaylo Ivanov; Bin Chen; Simone Raugei; Michael L Klein
Relative pKa values from first-principles molecular dynamics: the case of histidine deprotonation.
The journal of physical chemistry. B 2006;110(12):6365-71.
2006: Vojislava Pophristic; Satyavani Vemparala; Ivaylo Ivanov; Zhiwei Liu; Michael L Klein; William F DeGrado
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 2006;110(8):3517-26.
2006: Ivaylo Ivanov; Satyavani Vemparala; Vojislava Pophristic; Kenichi Kuroda; William F DeGrado; J Andrew McCammon; Michael L Klein
Characterization of nonbiological antimicrobial polymers in aqueous solution and at water-lipid interfaces from all-atom molecular dynamics.
Journal of the American Chemical Society 2006;128(6):1778-9.
2006: Jochen Blumberger; Ivano Tavernelli; Michael L Klein; Michiel Sprik
Diabatic free energy curves and coordination fluctuations for the aqueous Ag+Ag2+ redox couple: a biased Born-Oppenheimer molecular dynamics investigation.
The Journal of chemical physics 2006;124(6):64507.
2006: Bernd Ensing; Marco De Vivo; Zhiwei Liu; Preston Moore; Michael L Klein
Metadynamics as a tool for exploring free energy landscapes of chemical reactions.
Accounts of chemical research 2006;39(2):73-81.
2006: Goundla Srinivas; Steven O Nielsen; Preston B Moore; Michael L Klein
Molecular dynamics simulations of surfactant self-organization at a solid-liquid interface.
Journal of the American Chemical Society 2006;128(3):848-53.
2006: Carmen Domene; Satyavani Vemparala; Michael L Klein; Catherine Vénien-Bryan; Declan Doyle
Role of aromatic localization in the gating process of a potassium channel.
Biophysical journal 2006;90(1):L01-3.
2005: Goundla Srinivas; Dennis E Discher; Michael L Klein
Key roles for chain flexibility in block copolymer membranes that contain pores or make tubes.
Nano letters 2005;5(12):2343-9.
2005: Sungwook Choi; Dylan J Clements; Vojislava Pophristic; Ivaylo Ivanov; Satyavani Vemparala; Joel S Bennett; Michael L Klein; Jeffrey D Winkler; William F DeGrado
The design and evaluation of heparin-binding foldamers.
Angewandte Chemie (International ed. in English) 2005;44(41):6685-9.
2005: Jer-Lai Kuo; Michael L Klein; Werner F Kuhs
The effect of proton disorder on the structure of ice-Ih: a theoretical study.
The Journal of chemical physics 2005;123(13):134505.
2005: Vanessa Ortiz; Steven O Nielsen; Dennis E Discher; Michael L Klein; Reinhard Lipowsky; Julian Shillcock
Dissipative particle dynamics simulations of polymersomes.
The journal of physical chemistry. B 2005;109(37):17708-14.
2005: Steven O Nielsen; Goundla Srinivas; Michael L Klein
Incorporating a hydrophobic solid into a coarse grain liquid framework: graphite in an aqueous amphiphilic environment.
The Journal of chemical physics 2005;123(12):124907.
2005: Matteo Dal Peraro; Simone Raugei; Paolo Carloni; Michael L Klein
Solute-solvent charge transfer in aqueous solution.
Chemphyschem : a European journal of chemical physics and physical chemistry 2005;6(9):1715-8.
2005: Marco De Vivo; Bernd Ensing; Michael L Klein
Computational study of phosphatase activity in soluble epoxide hydrolase: high efficiency through a water bridge mediated proton shuttle.
Journal of the American Chemical Society 2005;127(32):11226-7.
2005: Steven O Nielsen; Goundla Srinivas; Carlos F Lopez; Michael L Klein
Modeling surfactant adsorption on hydrophobic surfaces.
Physical review letters 2005;94(22):228301.
2005: Vanessa Ortiz; Steven O Nielsen; Michael L Klein; Dennis E Discher
Unfolding a linker between helical repeats.
Journal of molecular biology 2005;349(3):638-47.
2005: Massimo Mella; Jer-Lai Kuo; David C Clary; Michael L Klein
Nuclear quantum effects on the structure and energetics of (H2O)6H+.
Physical chemistry chemical physics : PCCP 2005;7(11):2324-32.
2005: Steven O Nielsen; Bernd Ensing; Vanessa Ortiz; Preston B Moore; Michael L Klein
Lipid bilayer perturbations around a transmembrane nanotube: a coarse grain molecular dynamics study.
Biophysical journal 2005;88(6):3822-8.
2005: Bernd Ensing; Michael L Klein
Perspective on the reactions between F- and CH3CH2F: the free energy landscape of the E2 and SN2 reaction channels.
Proceedings of the National Academy of Sciences of the United States of America 2005;102(19):6755-9.
2005: Carlos F Lopez; Steven O Nielsen; Bernd Ensing; Preston B Moore; Michael L Klein
Structure and dynamics of model pore insertion into a membrane.
Biophysical journal 2005;88(5):3083-94.
2005: Bernd Ensing; Alessandro Laio; Michele Parrinello; Michael L Klein
A recipe for the computation of the free energy barrier and the lowest free energy path of concerted reactions.
The journal of physical chemistry. B 2005;109(14):6676-87.
2005: Sherwin J Singer; Jer-Lai Kuo; Tomas K Hirsch; Chris Knight; Lars Ojamäe; Michael L Klein
Hydrogen-bond topology and the ice VII/VIII and ice Ih/XI proton-ordering phase transitions.
Physical review letters 2005;94(13):135701.
2005: Ivaylo Ivanov; Michael L Klein
Dynamical flexibility and proton transfer in the arginase active site probed by ab initio molecular dynamics.
Journal of the American Chemical Society 2005;127(11):4010-20.
2005: Chih-Kai Lin; Chih-Che Wu; Yi-Sheng Wang; Yuan T Lee; Huan-Cheng Chang; O Jer-Lai Kuo; Michael L Klein
Vibrational predissociation spectra and hydrogen-bond topologies of H+(H2O)9-11.
Physical chemistry chemical physics : PCCP 2005;7(5):938-44.
2005: Mónica Pickholz; Leonor Saiz; Michael L Klein
Concentration effects of volatile anesthetics on the properties of model membranes: a coarse-grain approach.
Biophysical journal 2005;88(3):1524-34.
2005: Chih-Che Wu; Chih-Kai Lin; Huan-Cheng Chang; Jyh-Chiang Jiang; Jer-Lai Kuo; Michael L Klein
Protonated clathrate cages enclosing neutral water molecules: (H+)(H2O)21 and (H+)(H2O)28.
The Journal of chemical physics 2005;122(7):074315.
2005: Leonor Saiz; Michael L Klein
The transmembrane domain of the acetylcholine receptor: insights from simulations on synthetic peptide models.
Biophysical journal 2005;88(2):959-70.
2005: Jer-Lai Kuo; Michael L Klein
Structure of protonated water clusters: low-energy structures and finite temperature behavior.
The Journal of chemical physics 2005;122(2):024516.
2004: Robert J Doerksen; Bin Chen; Dahui Liu; Gregory N Tew; William F DeGrado; Michael L Klein
Controlling the conformation of arylamides: computational studies of intramolecular hydrogen bonds between amides and ethers or thioethers.
Chemistry (Weinheim an der Bergstrasse, Germany) 2004;10(20):5008-16.
2004: Steven O Nielsen; Carlos F Lopez; Ivaylo Ivanov; Preston B Moore; John C Shelley; Michael L Klein
Transmembrane peptide-induced lipid sorting and mechanism of Lalpha-to-inverted phase transition using coarse-grain molecular dynamics.
Biophysical journal 2004;87(4):2107-15.
2004: Goundla Srinivas; Dennis E Discher; Michael L Klein
Self-assembly and properties of diblock copolymers by coarse-grain molecular dynamics.
Nature materials 2004;3(9):638-44.
2004: Bernd Ensing; Alessandro Laio; Francesco Gervasio; Michele Parrinello; Michael L Klein
A minimum free energy reaction path for the E2 reaction between fluoro ethane and a fluoride ion.
Journal of the American Chemical Society 2004;126(31):9492-3.
2004: Carlos F Lopez; Steven O Nielsen; Preston B Moore; Michael L Klein
Understanding nature's design for a nanosyringe.
Proceedings of the National Academy of Sciences of the United States of America 2004;101(13):4431-4.
2004: Jer-Lai Kuo; Michael L Klein
Dissociation of hydrogen fluoride in HF(H(2)O)(7).
The Journal of chemical physics 2004;120(10):4690-5.
2004: Dahui Liu; Sungwook Choi; Bin Chen; Robert J Doerksen; Dylan J Clements; Jeffrey D Winkler; Michael L Klein; William F DeGrado
Nontoxic membrane-active antimicrobial arylamide oligomers.
Angewandte Chemie (International ed. in English) 2004;43(9):1158-62.
2004: Ivaylo Ivanov; Michael L Klein
First principles computational study of the active site of arginase.
Proteins 2004;54(1):1-7.
2003: Robert J Doerksen; Bin Chen; Jing Yuan; Jeffrey D Winkler; Michael L Klein
Novel conformationally-constrained beta-peptides characterized by 1H NMR chemical shifts.
Chemical communications (Cambridge, England) 2003;(20):2534-5.
2003: Bin Chen; J Ilja Siepmann; Michael L Klein
Simulating the nucleation of water/ethanol and water/n-nonane mixtures: mutual enhancement and two-pathway mechanism.
Journal of the American Chemical Society 2003;125(10):3113-8.
2002: CE Nordgren; Douglas J Tobias; Michael L Klein; J Kent Blasie
Molecular dynamics simulations of a hydrated protein vectorially oriented on polar and nonpolar soft surfaces.
Biophysical journal 2002;83(6):2906-17.
2002: Ivaylo Ivanov; Michael L Klein
Deprotonation of a histidine residue in aqueous solution using constrained ab initio molecular dynamics.
Journal of the American Chemical Society 2002;124(45):13380-1.
2002: Bin Chen; J Ilja Siepmann; Michael L Klein
Vapor-liquid interfacial properties of mutually saturated water/1-butanol solutions.
Journal of the American Chemical Society 2002;124(41):12232-7.
2002: Laure Koubi; Mounir Tarek; Sanjoy Bandyopadhyay; Michael L Klein; Daphna Scharf
Effects of the nonimmobilizer hexafluroethane on the model membrane dimyristoylphosphatidylcholine.
Anesthesiology 2002;97(4):848-55.
2002: Carlos F Lopez; Mauricio Montal; J Kent Blasie; Michael L Klein; Preston B Moore
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 2002;83(3):1259-67.
2002: Bin Chen; Jung Mee Park; Ivaylo Ivanov; Gloria Tabacchi; Michael L Klein; Michele Parrinello
First-principles study of aqueous hydroxide solutions.
Journal of the American Chemical Society 2002;124(29):8534-5.
2002: Leonor Saiz; Michael L Klein
Computer simulation studies of model biological membranes.
Accounts of chemical research 2002;35(6):482-9.
2002: Gregory N Tew; Dahui Liu; Bin Chen; Robert J Doerksen; Justin Kaplan; Patrick J Carroll; Michael L Klein; William F DeGrado
De novo design of biomimetic antimicrobial polymers.
Proceedings of the National Academy of Sciences of the United States of America 2002;99(8):5110-4.
2002: Leonor Saiz; Sanjoy Bandyopadhyay; Michael L Klein
Towards an understanding of complex biological membranes from atomistic molecular dynamics simulations.
Bioscience reports 2002;22(2):151-73.
2001: Mounir Tarek; Douglas J Tobias; Sow-Hsin Chen; Michael L Klein
Short wavelength collective dynamics in phospholipid bilayers: a molecular dynamics study.
Physical review letters 2001;87(23):238101.
2001: Laure Koubi; Mounir Tarek; Sanjoy Bandyopadhyay; Michael L Klein; Daphna Scharf
Membrane structural perturbations caused by anesthetics and nonimmobilizers: a molecular dynamics investigation.
Biophysical journal 2001;81(6):3339-45.
2001: Preston B Moore; Carlos F Lopez; Michael L Klein
Dynamical properties of a hydrated lipid bilayer from a multinanosecond molecular dynamics simulation.
Biophysical journal 2001;81(5):2484-94.
2001: Simone Raugei; Michael L Klein
Dynamics of water molecules in the Br(-) solvation shell: an ab initio molecular dynamics study.
Journal of the American Chemical Society 2001;123(38):9484-5.
2001: Leonor Saiz; Michael L Klein
Influence of highly polyunsaturated lipid acyl chains of biomembranes on the NMR order parameters.
Journal of the American Chemical Society 2001;123(30):7381-7.
2001: Leonor Saiz; Michael L Klein
Structural properties of a highly polyunsaturated lipid bilayer from molecular dynamics simulations.
Biophysical journal 2001;81(1):204-16.
2000: LA Davies; Q Zhong; Michael L Klein; Daphna Scharf
Molecular dynamics simulation of four-alpha-helix bundles that bind the anesthetic halothane.
FEBS letters 2000;478(1-2):61-6.
2000: Q Zhong; DM Newns; PC Pattnaik; James D Lear; Michael L Klein
Two possible conducting states of the influenza A virus M2 ion channel.
FEBS letters 2000;473(2):195-8.
2000: Laure Koubi; Mounir Tarek; Michael L Klein; Daphna Scharf
Distribution of halothane in a dipalmitoylphosphatidylcholine bilayer from molecular dynamics calculations.
Biophysical journal 2000;78(2):800-11.
1999: Mounir Tarek; K Tu; Michael L Klein; Douglas J Tobias
Molecular dynamics simulations of supported phospholipid/alkanethiol bilayers on a gold(111) surface.
Biophysical journal 1999;77(2):964-72.
1999: LA Davies; Michael L Klein; Daphna Scharf
Molecular dynamics simulation of a synthetic four-alpha-helix bundle that binds the anesthetic halothane.
FEBS letters 1999;455(3):332-8.
1999: A M Saitta; P D Soper; E Wasserman; Michael L Klein
Influence of a knot on the strength of a polymer strand.
Nature 1999;399(6731):46-8.
1999: GR Dieckmann; James D Lear; Q Zhong; Michael L Klein; William F DeGrado; Kim A Sharp
Exploration of the structural features defining the conduction properties of a synthetic ion channel.
Biophysical journal 1999;76(2):618-30.
1998: A B Woska; Michael L Klein; Daphna Scharf
Computer simulation study of synthetic 4-helix bundle that binds halothane.
Toxicology letters 1998;100-101():377-85.
1998: K Tu; Michael L Klein; Douglas J Tobias
Constant-pressure molecular dynamics investigation of cholesterol effects in a dipalmitoylphosphatidylcholine bilayer.
Biophysical journal 1998;75(5):2147-56.
1998: K Tu; Mounir Tarek; Michael L Klein; Daphna Scharf
Effects of anesthetics on the structure of a phospholipid bilayer: molecular dynamics investigation of halothane in the hydrated liquid crystal phase of dipalmitoylphosphatidylcholine.
Biophysical journal 1998;75(5):2123-34.
1998: Q Zhong; T Husslein; Preston B Moore; DM Newns; PC Pattnaik; Michael L Klein
The M2 channel of influenza A virus: a molecular dynamics study.
FEBS letters 1998;434(3):265-71.
1998: Preston B Moore; Q Zhong; T Husslein; Michael L Klein
Simulation of the HIV-1 Vpu transmembrane domain as a pentameric bundle.
FEBS letters 1998;431(2):143-8.
1998: Q Zhong; Preston B Moore; DM Newns; Michael L Klein
Molecular dynamics study of the LS3 voltage-gated ion channel.
FEBS letters 1998;427(2):267-70.
1998: T Husslein; Preston B Moore; Q Zhong; DM Newns; PC Pattnaik; Michael L Klein
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 1998;(111):201-8; discussion 225-46.
1998: Q Zhong; Q Jiang; Preston B Moore; DM Newns; Michael L Klein
Molecular dynamics simulation of a synthetic ion channel.
Biophysical journal 1998;74(1):3-10.
1996: Douglas J Tobias; W Mar; J K Blasie; Michael L Klein
Molecular dynamics simulations of a protein on hydrophobic and hydrophilic surfaces.
Biophysical journal 1996;71(6):2933-41.
1996: D E Sagnella; K Laasonen; Michael L Klein
Ab initio molecular dynamics study of proton transfer in a polyglycine analog of the ion channel gramicidin A.
Biophysical journal 1996;71(3):1172-8.
1996: K Tu; Douglas J Tobias; J K Blasie; Michael L Klein
Molecular dynamics investigation of the structure of a fully hydrated gel-phase dipalmitoylphosphatidylcholine bilayer.
Biophysical journal 1996;70(2):595-608.
1995: K Tu; Douglas J Tobias; Michael L Klein
Constant pressure and temperature molecular dynamics simulation of a fully hydrated liquid crystal phase dipalmitoylphosphatidylcholine bilayer.
Biophysical journal 1995;69(6):2558-62.
1995: Douglas J Tobias; JJ Gesell; Michael L Klein; Stanley J Opella
A simple protocol for identification of helical and mobile residues in membrane proteins.
Journal of molecular biology 1995;253(3):391-5.
1993: Douglas J Tobias; Michael L Klein; Stanley J Opella
Molecular dynamics simulation of Pf1 coat protein.
Biophysical journal 1993;64(3):670-5.