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Atomic-level characterization of protein–protein association

Proceedings of the National Academy of Sciences - PNAS, 2019-03, Vol.116 (10), p.4244-4249

2019

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The Dynamic Process of β2-Adrenergic Receptor Activation

Cell, 2013-01, Vol.152 (3), p.532-542

2013

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Pathway and mechanism of drug binding to G-protein-coupled receptors

Proceedings of the National Academy of Sciences - PNAS, 2011-08, Vol.108 (32), p.13118-13123

2011

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Transitions to catalytically inactive conformations in EGFR kinase

Proceedings of the National Academy of Sciences - PNAS, 2013-04, Vol.110 (18), p.7270-7275

2013

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Structural mechanism for Bruton’s tyrosine kinase activation at the cell membrane

Proceedings of the National Academy of Sciences - PNAS, 2019-05, Vol.116 (19), p.9390-9399

2019

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Building Markov state models along pathways to determine free energies and rates of transitions

The Journal of chemical physics, 2008-08, Vol.129 (6), p.064107-064107-8

2008

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Molecular Basis of Ligand Dissociation from the Adenosine A2A Receptor

Molecular pharmacology, 2016-05, Vol.89 (5), p.485-491

2016

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Atomic structure of a toxic, oligomeric segment of SOD1 linked to amyotrophic lateral sclerosis (ALS)

Proceedings of the National Academy of Sciences - PNAS, 2017-08, Vol.114 (33), p.8770-8775

2017

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Assessing the Accuracy of Two Enhanced Sampling Methods Using EGFR Kinase Transition Pathways: The Influence of Collective Variable Choice

Journal of chemical theory and computation, 2014-07, Vol.10 (7), p.2860-2865

2014

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Quantitative Characterization of the Binding and Unbinding of Millimolar Drug Fragments with Molecular Dynamics Simulations

Journal of chemical theory and computation, 2017-07, Vol.13 (7), p.3372-3377

2017

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On the structural basis of modal gating behavior in K(+) channels

Nature structural & molecular biology, 2011-01, Vol.18 (1), p.67-74

2011

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Molecular Basis of Small-Molecule Binding to α‑Synuclein

Journal of the American Chemical Society, 2022-02, Vol.144 (6), p.2501-2510

2022

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Molecular determinants of drug–receptor binding kinetics

Drug discovery today, 2013-07, Vol.18 (13-14), p.667-673

2013

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Finding Transition Pathways Using the String Method with Swarms of Trajectories

The journal of physical chemistry. B, 2008-03, Vol.112 (11), p.3432-3440

2008

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Mechanism of Cd2+ Coordination during Slow Inactivation in Potassium Channels

Structure (London), 2012-08, Vol.20 (8), p.1332-1342

2012

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The dynamic process of β(2)-adrenergic receptor activation

Cell, 2013-01, Vol.152 (3), p.532-542

2013

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Demonstrating an Order-of-Magnitude Sampling Enhancement in Molecular Dynamics Simulations of Complex Protein Systems

Journal of chemical theory and computation, 2016-03, Vol.12 (3), p.1360-1367

2016

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Desensitization dynamics of the AMPA receptor

Structure (London), 2023-06, Vol.31 (6), p.724-734.e3

2023

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Lengthscale dependence of dynamic four-point susceptibilities in glass formers

Physical review. E, Statistical, nonlinear, and soft matter physics, 2006-11, Vol.74 (5), Article 051501

2006

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Dynamics of Nucleation in the Ising Model

The journal of physical chemistry. B, 2004-12, Vol.108 (51), p.19681-19686

2004

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Entry from the Lipid Bilayer: A Possible Pathway for Inhibition of a Peptide G Protein-Coupled Receptor by a Lipophilic Small Molecule

Biochemistry (Easton), 2018-10, Vol.57 (39), p.5748-5758

2018

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Activation mechanism of the β2-adrenergic receptor

Proceedings of the National Academy of Sciences - PNAS, 2011-11, Vol.108 (46), p.18684-18689

2011

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Thermodynamic coupling between activation and inactivation gating in potassium channels revealed by free energy molecular dynamics simulations

The Journal of general physiology, 2011-12, Vol.138 (6), p.571-580

2011

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Rotational Relaxation in ortho-Terphenyl: Using Atomistic Simulations to Bridge Theory and Experiment

The journal of physical chemistry. B, 2013-10, Vol.117 (42), p.12898-12907

2013

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Neutron Scattering and Monte Carlo Determination of the Variation of the Critical Nucleus Size with Quench Depth

The journal of physical chemistry. B, 2006-03, Vol.110 (8), p.3692-3696

2006

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Atomic-level characterization of protein–protein association

The Dynamic Process of β2-Adrenergic Receptor Activation

Pathway and mechanism of drug binding to G-protein-coupled receptors

Transitions to catalytically inactive conformations in EGFR kinase

Structural mechanism for Bruton’s tyrosine kinase activation at the cell membrane

Building Markov state models along pathways to determine free energies and rates of transitions

Molecular Basis of Ligand Dissociation from the Adenosine A2A Receptor

Atomic structure of a toxic, oligomeric segment of SOD1 linked to amyotrophic lateral sclerosis (ALS)

Assessing the Accuracy of Two Enhanced Sampling Methods Using EGFR Kinase Transition Pathways: The Influence of Collective Variable Choice

Quantitative Characterization of the Binding and Unbinding of Millimolar Drug Fragments with Molecular Dynamics Simulations

On the structural basis of modal gating behavior in K(+) channels

Molecular Basis of Small-Molecule Binding to α‑Synuclein

Molecular determinants of drug–receptor binding kinetics

Finding Transition Pathways Using the String Method with Swarms of Trajectories

Mechanism of Cd2+ Coordination during Slow Inactivation in Potassium Channels

The dynamic process of β(2)-adrenergic receptor activation

Demonstrating an Order-of-Magnitude Sampling Enhancement in Molecular Dynamics Simulations of Complex Protein Systems

Desensitization dynamics of the AMPA receptor

Lengthscale dependence of dynamic four-point susceptibilities in glass formers

Dynamics of Nucleation in the Ising Model

Entry from the Lipid Bilayer: A Possible Pathway for Inhibition of a Peptide G Protein-Coupled Receptor by a Lipophilic Small Molecule

Activation mechanism of the β2-adrenergic receptor

Thermodynamic coupling between activation and inactivation gating in potassium channels revealed by free energy molecular dynamics simulations

Rotational Relaxation in ortho-Terphenyl: Using Atomistic Simulations to Bridge Theory and Experiment

Neutron Scattering and Monte Carlo Determination of the Variation of the Critical Nucleus Size with Quench Depth

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