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The dynamics of single protein molecules is non-equilibrium and self-similar over thirteen decades in time

Nature physics, 2016-02, Vol.12 (2), p.171-174

2016

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GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

Bioinformatics, 2013-04, Vol.29 (7), p.845-854

2013

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The Genetic Basis for Bacterial Mercury Methylation

Science (American Association for the Advancement of Science), 2013-03, Vol.339 (6125), p.1332-1335

2013

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Ensemble Docking in Drug Discovery: How Many Protein Configurations from Molecular Dynamics Simulations are Needed To Reproduce Known Ligand Binding?

The journal of physical chemistry. B, 2019-06, Vol.123 (25), p.5189-5195

2019

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Accurate prediction of carbon dioxide capture by deep eutectic solvents using quantum chemistry and a neural network

Green chemistry : an international journal and green chemistry resource : GC, 2023-05, Vol.25 (9), p.3475-3492

2023

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Conformations of Low-Molecular-Weight Lignin Polymers in Water

ChemSusChem, 2016-02, Vol.9 (3), p.289-295

2016

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Lateral organization, bilayer asymmetry, and inter-leaflet coupling of biological membranes

Chemistry and physics of lipids, 2015-11, Vol.192 (C), p.87-99

2015

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The Role of Histone Tails in the Nucleosome: A Computational Study

Biophysical journal, 2014-12, Vol.107 (12), p.2911-2922

2014

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Generation of the configurational ensemble of an intrinsically disordered protein from unbiased molecular dynamics simulation

Proceedings of the National Academy of Sciences - PNAS, 2019-10, Vol.116 (41), p.20446-20452

2019

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HLA-Clus: HLA class I clustering based on 3D structure

BMC bioinformatics, 2023-05, Vol.24 (1), p.189-189, Article 189

2023

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Role of histone tails in structural stability of the nucleosome

PLoS computational biology, 2011-12, Vol.7 (12), p.e1002279-e1002279

2011

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Dual Function of the Hydration Layer around an Antifreeze Protein Revealed by Atomistic Molecular Dynamics Simulations

Journal of the American Chemical Society, 2008-10, Vol.130 (39), p.13066-13073

2008

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Unwrapping of Nucleosomal DNA Ends: A Multiscale Molecular Dynamics Study

Biophysical journal, 2012-02, Vol.102 (4), p.849-858

2012

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Dynamics of water bound to crystalline cellulose

Scientific reports, 2017-09, Vol.7 (1), p.11840-13, Article 11840

2017

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Dynamics of Protein and its Hydration Water: Neutron Scattering Studies on Fully Deuterated GFP

Biophysical journal, 2012-10, Vol.103 (7), p.1566-1575

2012

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Hierarchical analysis of conformational dynamics in biomolecules: Transition networks of metastable states

The Journal of chemical physics, 2007-04, Vol.126 (15), p.155102-155102-17

2007

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Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease

Chemical science (Cambridge), 2021-01, Vol.12 (4), p.1513-1527

2021

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Full structural ensembles of intrinsically disordered proteins from unbiased molecular dynamics simulations

Communications biology, 2021-02, Vol.4 (1), p.243-243, Article 243

2021

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Reorientation and Dimerization of the Membrane-Bound Antimicrobial Peptide PGLa from Microsecond All-Atom MD Simulations

Biophysical journal, 2012-08, Vol.103 (3), p.472-482

2012

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Simulation of a cellulose fiber in ionic liquid suggests a synergistic approach to dissolution

Cellulose (London), 2014-04, Vol.21 (2), p.983-997

2014

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Biological Membrane Organization and Cellular Signaling

Chemical reviews, 2019-05, Vol.119 (9), p.5849-5880

2019

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Protonation–state‐Coupled Conformational Dynamics in Reaction Mechanisms of Channel and Pump Rhodopsins

Photochemistry and photobiology, 2017-11, Vol.93 (6), p.1336-1344

2017

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Quantum Mechanical/Molecular Mechanical Analysis of the Catalytic Mechanism of Phosphoserine Phosphatase

Molecules (Basel, Switzerland), 2018-12, Vol.23 (12), p.3342

2018

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Common processes drive the thermochemical pretreatment of lignocellulosic biomass

Green chemistry : an international journal and green chemistry resource : GC, 2014-01, Vol.16 (1), p.63-68

2014

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Membrane Protein Structure, Function, and Dynamics: a Perspective from Experiments and Theory

The Journal of membrane biology, 2015-08, Vol.248 (4), p.611-640

2015

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The dynamics of single protein molecules is non-equilibrium and self-similar over thirteen decades in time

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

The Genetic Basis for Bacterial Mercury Methylation

Ensemble Docking in Drug Discovery: How Many Protein Configurations from Molecular Dynamics Simulations are Needed To Reproduce Known Ligand Binding?

Accurate prediction of carbon dioxide capture by deep eutectic solvents using quantum chemistry and a neural network

Conformations of Low-Molecular-Weight Lignin Polymers in Water

Lateral organization, bilayer asymmetry, and inter-leaflet coupling of biological membranes

The Role of Histone Tails in the Nucleosome: A Computational Study

Generation of the configurational ensemble of an intrinsically disordered protein from unbiased molecular dynamics simulation

HLA-Clus: HLA class I clustering based on 3D structure

Role of histone tails in structural stability of the nucleosome

Dual Function of the Hydration Layer around an Antifreeze Protein Revealed by Atomistic Molecular Dynamics Simulations

Unwrapping of Nucleosomal DNA Ends: A Multiscale Molecular Dynamics Study

Dynamics of water bound to crystalline cellulose

Dynamics of Protein and its Hydration Water: Neutron Scattering Studies on Fully Deuterated GFP

Hierarchical analysis of conformational dynamics in biomolecules: Transition networks of metastable states

Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease

Full structural ensembles of intrinsically disordered proteins from unbiased molecular dynamics simulations

Reorientation and Dimerization of the Membrane-Bound Antimicrobial Peptide PGLa from Microsecond All-Atom MD Simulations

Simulation of a cellulose fiber in ionic liquid suggests a synergistic approach to dissolution

Biological Membrane Organization and Cellular Signaling

Protonation–state‐Coupled Conformational Dynamics in Reaction Mechanisms of Channel and Pump Rhodopsins

Quantum Mechanical/Molecular Mechanical Analysis of the Catalytic Mechanism of Phosphoserine Phosphatase

Common processes drive the thermochemical pretreatment of lignocellulosic biomass

Membrane Protein Structure, Function, and Dynamics: a Perspective from Experiments and Theory

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