Jérôme Hénin

CNRS

France

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Articles (15)

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2024

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2023

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2023

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2023

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2023

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2022

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2022

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2022

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2022

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2022

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2021

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2021

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2021

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2020

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2020

Collaborators (11)

Frederic Bouillaud

INSERM

FRANCE

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xiaojing wu

University College London

UNITED KINGDOM

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Grace Brannigan

Associate Professor/Graduate Program Director

Rutgers University

UNITED STATES

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Krystel El Hage

Head of RNA Therapeutics Platform - Drug Discovery Program Lead

ThinQ Pharma

FRANCE

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Rafael Bernardi

Assistant Professor

UNITED STATES

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John E. Stone

University of Illinois at Urbana-Champaign

UNITED STATES

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Chris de Graaf

Senior Director, Head of Computational Chemistry

UNITED KINGDOM

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Carine Clavaguéra

FRANCE

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Elise Duboué-Dijon

Université Paris Cité

FRANCE

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Marcelo Cardoso dos Reis Melo

Assistant Professor

Colorado State University

UNITED STATES

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Lucie Delemotte

KTH Royal Institute of Technology

SWEDEN

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Jérôme Hénin

Research Interests

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Articles (15)

Lambda-ABF: Simplified, Portable, Accurate, and Cost-Effective Alchemical Free-Energy Computation

Alchemical Free Energy Calculations on Membrane-Associated Proteins

Unwrapping NPT Simulations to Calculate Diffusion Coefficients

Molecular determinants of inhibition of UCP1-mediated respiratory uncoupling

Computing absolute binding affinities by Streamlined Alchemical Free Energy Perturbation [Article v1.0]

Open-channel structure of a pentameric ligand-gated ion channel reveals a mechanism of leaflet-specific phospholipid modulation

Consistent Picture of Phosphate–Divalent Cation Binding from Models with Implicit and Explicit Electronic Polarization

Symmetry-Adapted Restraints for Binding Free Energy Calculations

Human Learning for Molecular Simulations: The Collective Variables Dashboard in VMD

Enhanced Sampling Methods for Molecular Dynamics Simulations [Article v1.0]

Fast and Accurate Multidimensional Free Energy Integration

Building intuition for binding free energy calculations: Bound state definition, restraints, and symmetry

Mechanistic Insights on Heme-to-Heme Transmembrane Electron Transfer Within NADPH Oxydases From Atomistic Simulations

Scalable molecular dynamics on CPU and GPU architectures with NAMD

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

Collaborators (11)

Frederic Bouillaud

xiaojing wu

Grace Brannigan

Krystel El Hage

Rafael Bernardi

John E. Stone

Chris de Graaf

Carine Clavaguéra

Elise Duboué-Dijon

Marcelo Cardoso dos Reis Melo

Lucie Delemotte

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