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Studying functional dynamics in bio-molecules using accelerated molecular dynamics

Physical chemistry chemical physics : PCCP, 2011-01, Vol.13 (45), p.253-265

2011

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Disease-associated mutations disrupt functionally important regions of intrinsic protein disorder

PLoS computational biology, 2012-10, Vol.8 (10), p.e1002709-e1002709

2012

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Structural biology by NMR: structure, dynamics, and interactions

PLoS computational biology, 2008-09, Vol.4 (9), p.e1000168-e1000168

2008

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Exploring Multiple Timescale Motions in Protein GB3 Using Accelerated Molecular Dynamics and NMR Spectroscopy

Journal of the American Chemical Society, 2007-04, Vol.129 (15), p.4724-4730

2007

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On the Use of Accelerated Molecular Dynamics to Enhance Configurational Sampling in Ab Initio Simulations

Journal of chemical theory and computation, 2011-04, Vol.7 (4), p.890-897

2011

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Correlated Motions and Residual Frustration in Thrombin

The journal of physical chemistry. B, 2013-10, Vol.117 (42), p.12857-12863

2013

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Toward a Unified Representation of Protein Structural Dynamics in Solution

Journal of the American Chemical Society, 2009-11, Vol.131 (46), p.16968-16975

2009

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Enhanced Lipid Diffusion and Mixing in Accelerated Molecular Dynamics

Journal of chemical theory and computation, 2011-10, Vol.7 (10), p.3199-3207

2011

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Trapping the dynamic acyl carrier protein in fatty acid biosynthesis

Nature (London), 2014-01, Vol.505 (7483), p.427-431

2014

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Allosteric networks in thrombin distinguish procoagulant vs. anticoagulant activities

Proceedings of the National Academy of Sciences - PNAS, 2012-12, Vol.109 (52), p.21216-21222

2012

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Mechanism of Glycan Receptor Recognition and Specificity Switch for Avian, Swine, and Human Adapted Influenza Virus Hemagglutinins: A Molecular Dynamics Perspective

Journal of the American Chemical Society, 2009-12, Vol.131 (47), p.17430-17442

2009

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Dynamic Consequences of Mutation of Tryptophan 215 in Thrombin

Biochemistry (Easton), 2018-05, Vol.57 (18), p.2694-2703

2018

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Multi-Timescale Conformational Dynamics of the SH3 Domain of CD2-Associated Protein using NMR Spectroscopy and Accelerated Molecular Dynamics

Angewandte Chemie (International ed.), 2012-06, Vol.51 (25), p.6103-6106

International ed. in English, 2012

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Simultaneous Definition of High Resolution Protein Structure and Backbone Conformational Dynamics using NMR Residual Dipolar Couplings

Chemphyschem, 2007-09, Vol.8 (13), p.1901-1909

2007

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Quantitative Determination of the Conformational Properties of Partially Folded and Intrinsically Disordered Proteins Using NMR Dipolar Couplings

Structure (London), 2009-09, Vol.17 (9), p.1169-1185

2009

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Enhanced Conformational Space Sampling Improves the Prediction of Chemical Shifts in Proteins

Journal of the American Chemical Society, 2010-02, Vol.132 (4), p.1220-1221

2010

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Site-Specific Variations of Carbonyl Chemical Shift Anisotropies in Proteins

Journal of the American Chemical Society, 2004-09, Vol.126 (37), p.11424-11425

2004

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Ultrafast repair of irradiated DNA: nonadiabatic ab initio simulations of the guanine-cytosine photocycle

The Journal of chemical physics, 2007-05, Vol.126 (17), p.175102-175102

2007

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Adaptive Accelerated Molecular Dynamics (Ad-AMD) Revealing the Molecular Plasticity of P450cam

The journal of physical chemistry letters, 2011-02, Vol.2 (3), p.158-164

2011

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Accurate Prediction of Amide Exchange in the Fast Limit Reveals Thrombin Allostery

Biophysical journal, 2019-01, Vol.116 (1), p.49-56

2019

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Three-Dimensional Structure in Lipid Micelles of the Pediocin-like Antimicrobial Peptide Sakacin P and a Sakacin P Variant That Is Structurally Stabilized by an Inserted C-Terminal Disulfide Bridge

Biochemistry (Easton), 2003-10, Vol.42 (39), p.11417-11426

2003

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Cobalt 1,3-Diisopropyl-1H-imidazol-2-ylidene Complexes: Synthesis, Solid-State Structures, and Quantum Chemistry Calculations

Organometallics, 2010-12, Vol.29 (24), p.6695-6702

2010

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Exploring the Photophysical Properties of Molecular Systems Using Excited State Accelerated ab Initio Molecular Dynamics

Journal of chemical theory and computation, 2012-08, Vol.8 (8), p.2752-2761

2012

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Functional Dynamics of the Folded Ankyrin Repeats of IκBα Revealed by Nuclear Magnetic Resonance

Biochemistry (Easton), 2009-08, Vol.48 (33), p.8023-8031

2009

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The Dynamic Structure of Thrombin in Solution

Biophysical journal, 2012-07, Vol.103 (1), p.79-88

2012

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Studying functional dynamics in bio-molecules using accelerated molecular dynamics

Disease-associated mutations disrupt functionally important regions of intrinsic protein disorder

Structural biology by NMR: structure, dynamics, and interactions

Exploring Multiple Timescale Motions in Protein GB3 Using Accelerated Molecular Dynamics and NMR Spectroscopy

On the Use of Accelerated Molecular Dynamics to Enhance Configurational Sampling in Ab Initio Simulations

Correlated Motions and Residual Frustration in Thrombin

Toward a Unified Representation of Protein Structural Dynamics in Solution

Enhanced Lipid Diffusion and Mixing in Accelerated Molecular Dynamics

Trapping the dynamic acyl carrier protein in fatty acid biosynthesis

Allosteric networks in thrombin distinguish procoagulant vs. anticoagulant activities

Mechanism of Glycan Receptor Recognition and Specificity Switch for Avian, Swine, and Human Adapted Influenza Virus Hemagglutinins: A Molecular Dynamics Perspective

Dynamic Consequences of Mutation of Tryptophan 215 in Thrombin

Multi-Timescale Conformational Dynamics of the SH3 Domain of CD2-Associated Protein using NMR Spectroscopy and Accelerated Molecular Dynamics

Simultaneous Definition of High Resolution Protein Structure and Backbone Conformational Dynamics using NMR Residual Dipolar Couplings

Quantitative Determination of the Conformational Properties of Partially Folded and Intrinsically Disordered Proteins Using NMR Dipolar Couplings

Enhanced Conformational Space Sampling Improves the Prediction of Chemical Shifts in Proteins

Site-Specific Variations of Carbonyl Chemical Shift Anisotropies in Proteins

Ultrafast repair of irradiated DNA: nonadiabatic ab initio simulations of the guanine-cytosine photocycle

Adaptive Accelerated Molecular Dynamics (Ad-AMD) Revealing the Molecular Plasticity of P450cam

Accurate Prediction of Amide Exchange in the Fast Limit Reveals Thrombin Allostery

Three-Dimensional Structure in Lipid Micelles of the Pediocin-like Antimicrobial Peptide Sakacin P and a Sakacin P Variant That Is Structurally Stabilized by an Inserted C-Terminal Disulfide Bridge

Cobalt 1,3-Diisopropyl-1H-imidazol-2-ylidene Complexes: Synthesis, Solid-State Structures, and Quantum Chemistry Calculations

Exploring the Photophysical Properties of Molecular Systems Using Excited State Accelerated ab Initio Molecular Dynamics

Functional Dynamics of the Folded Ankyrin Repeats of IκBα Revealed by Nuclear Magnetic Resonance

The Dynamic Structure of Thrombin in Solution

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