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Using collective variables to drive molecular dynamics simulations

Molecular physics, 2013-12, Vol.111 (22-23), p.3345-3362

2013

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Evolution of Pentameric Ligand-Gated Ion Channels: Pro-Loop Receptors

PloS one, 2016-03, Vol.11 (3), p.e0151934-e0151934

2016

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Type VI secretion and bacteriophage tail tubes share a common assembly pathway

EMBO reports, 2014-03, Vol.15 (3), p.315-321

2014

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Binding of divalent cations to acetate: molecular simulations guided by Raman spectroscopy

Physical chemistry chemical physics : PCCP, 2020-10, Vol.22 (41), p.2414-2427

2020

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Embedded cholesterol in the nicotinic acetylcholine receptor

Proceedings of the National Academy of Sciences - PNAS, 2008-09, Vol.105 (38), p.14418-14423

2008

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Diffusion of Glycerol through Escherichia coli Aquaglyceroporin GlpF

Biophysical journal, 2008-02, Vol.94 (3), p.832-839

2008

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United-Atom Acyl Chains for CHARMM Phospholipids

The journal of physical chemistry. B, 2008-06, Vol.112 (23), p.7008-7015

2008

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Molecular Mechanics Parameterization of Anesthetic Molecules

Methods in enzymology, 2018, Vol.602, p.61-76

2018

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A membrane-inserted structural model of the yeast mitofusin Fzo1

Scientific reports, 2017-08, Vol.7 (1), p.10217-10217, Article 10217

2017

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A Predicted Binding Site for Cholesterol on the GABA^sub A^ Receptor

Biophysical journal, 2014-05, Vol.106 (9), p.1938-1949

2014

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A Novel Bifunctional Alkylphenol Anesthetic Allows Characterization of γ-Aminobutyric Acid, Type A (GABAA), Receptor Subunit Binding Selectivity in Synaptosomes

The Journal of biological chemistry, 2016-09, Vol.291 (39), p.20473-20486

2016

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Hydrogen-bonding patterns of cholesterol in lipid membranes

Chemical physics letters, 2006-07, Vol.425 (4), p.329-335

2006

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Allosteric regulation of pentameric ligand-gated ion channels: An emerging mechanistic perspective

Channels (Austin, Tex.), 2014-07, Vol.8 (4), p.350-360

2014

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Fast and Accurate Multidimensional Free Energy Integration

Journal of chemical theory and computation, 2021-11, Vol.17 (11), p.6789-6798

Hénin, Jérôme

2021

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Smoothed Biasing Forces Yield Unbiased Free Energies with the Extended-System Adaptive Biasing Force Method

The journal of physical chemistry. B, 2017-04, Vol.121 (15), p.3676-3685

2017

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Free energies of lipid binding: A comparison of estimates from coarse-grained and atomistic molecular dynamics

Biophysical journal, 2024-02, Vol.123 (3), p.376a-376a

2024

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Exploring Multidimensional Free Energy Landscapes Using Time-Dependent Biases on Collective Variables

Journal of chemical theory and computation, 2010-01, Vol.6 (1), p.35-47

2010

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The Adaptive Biasing Force Method: Everything You Always Wanted To Know but Were Afraid To Ask

The journal of physical chemistry. B, 2015-01, Vol.119 (3), p.1129-1151

2015

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Symmetry-Adapted Restraints for Binding Free Energy Calculations

Journal of chemical theory and computation, 2022-04, Vol.18 (4), p.2494-2502

2022

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Insights into the Recognition and Association of Transmembrane α-Helices. The Free Energy of α-Helix Dimerization in Glycophorin A

Journal of the American Chemical Society, 2005-06, Vol.127 (23), p.8478-8484

2005

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A Streamlined, General Approach for Computing Ligand Binding Free Energies and Its Application to GPCR-Bound Cholesterol

Journal of chemical theory and computation, 2018-12, Vol.14 (12), p.6560-6573

2018

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Interactions of GABAA Receptors with Steroid-Like Positive and Negative Modulators

Biophysical journal, 2012-01, Vol.102 (3), p.111a-111a

2012

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CHARMM36 United Atom Chain Model for Lipids and Surfactants

The journal of physical chemistry. B, 2014-01, Vol.118 (2), p.547-556

2014

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New Coarse Variables for the Accurate Determination of Standard Binding Free Energies

Journal of chemical theory and computation, 2017-11, Vol.13 (11), p.5173-5178

2017

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Calculation of Cholesterol Binding Affinity for Pentameric Ligand-Gated Ion Channels

Biophysical journal, 2015-01, Vol.108 (2), p.317a-317a

2015

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Using collective variables to drive molecular dynamics simulations

Evolution of Pentameric Ligand-Gated Ion Channels: Pro-Loop Receptors

Type VI secretion and bacteriophage tail tubes share a common assembly pathway

Binding of divalent cations to acetate: molecular simulations guided by Raman spectroscopy

Embedded cholesterol in the nicotinic acetylcholine receptor

Diffusion of Glycerol through Escherichia coli Aquaglyceroporin GlpF

United-Atom Acyl Chains for CHARMM Phospholipids

Molecular Mechanics Parameterization of Anesthetic Molecules

A membrane-inserted structural model of the yeast mitofusin Fzo1

A Predicted Binding Site for Cholesterol on the GABA^sub A^ Receptor

A Novel Bifunctional Alkylphenol Anesthetic Allows Characterization of γ-Aminobutyric Acid, Type A (GABAA), Receptor Subunit Binding Selectivity in Synaptosomes

Hydrogen-bonding patterns of cholesterol in lipid membranes

Allosteric regulation of pentameric ligand-gated ion channels: An emerging mechanistic perspective

Fast and Accurate Multidimensional Free Energy Integration

Smoothed Biasing Forces Yield Unbiased Free Energies with the Extended-System Adaptive Biasing Force Method

Free energies of lipid binding: A comparison of estimates from coarse-grained and atomistic molecular dynamics

Exploring Multidimensional Free Energy Landscapes Using Time-Dependent Biases on Collective Variables

The Adaptive Biasing Force Method: Everything You Always Wanted To Know but Were Afraid To Ask

Symmetry-Adapted Restraints for Binding Free Energy Calculations

Insights into the Recognition and Association of Transmembrane α-Helices. The Free Energy of α-Helix Dimerization in Glycophorin A

A Streamlined, General Approach for Computing Ligand Binding Free Energies and Its Application to GPCR-Bound Cholesterol

Interactions of GABAA Receptors with Steroid-Like Positive and Negative Modulators

CHARMM36 United Atom Chain Model for Lipids and Surfactants

New Coarse Variables for the Accurate Determination of Standard Binding Free Energies

Calculation of Cholesterol Binding Affinity for Pentameric Ligand-Gated Ion Channels

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