Christophe Chipot

Centre National de la Recherche Scientifique — France

Biochemistry, Genetics and Molecular Biology · Life Sciences

62h-index34.2kcitations329works4.92yr avg
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Research Topics

Protein Structure and Dynamics(136), Spectroscopy and Quantum Chemical Studies(84), Lipid Membrane Structure and Behavior(69), Advanced Chemical Physics Studies(30), RNA and protein synthesis mechanisms(27)

Publications329 total

BPS2026 – Applying geometrical restraints to characterize peripheral protein binding to homogenous membranes
Biophysical Journal·2026
GPU-Accelerated Implementation of Constant-pH Molecular Dynamics in NAMD
Journal of Chemical Information and Modeling·2025Open Access
From Static Pathways to Dynamic Mechanisms: A Committor-Based Data-Driven Approach to Chemical Reactions
arXiv (Cornell University)·2025Open Access
Probing Passive Permeation of Tetracycline: Are Simulations Ready for beyond-Rule-of-Five Drug Permeability Calculation?
The Journal of Physical Chemistry B·2025Open Access
Calculating Free-Energy Differences Using an Average Force: A Tutorial for Adaptive Biasing Force Simulations
The Journal of Physical Chemistry B·2025
Development of Coarse-Grained Lipid Force Fields Based on a Graph Neural Network
Journal of Chemical Theory and Computation·2025· 3 citedOpen Access
Cyclization Decoded: Engineering Amylomaltase for Efficient α-Glucan Transformations
Journal of the American Chemical Society·2025· 2 cited
From Atoms to Dynamics: Learning the Committor Without Collective Variables
2025Open Access
Aromatic Ring Flips Reveal Reshaping of Protein Dynamics in Crystals and Complexes
2025· 1 citedOpen Access
Simulating Biomolecules with the Variable Protonation State: A Tutorial for Constant-pH Molecular Dynamics in NAMD
The Journal of Physical Chemistry B·2025· 4 citedOpen Access
From Atoms to Dynamics: Learning the Committor Without Collective Variables
arXiv (Cornell University)·2025Open Access
Iterative variational learning of committor-consistent transition pathways using artificial neural networks
Nature Computational Science·2025· 12 citedOpen Access
The String Method with Swarms of Trajectories: A Tutorial for Free-Energy Calculations Along a Zero-Drift Pathway
The Journal of Physical Chemistry B·2025· 1 citedOpen Access
In Memoriam: Professor Andrzej (Andrew) Pohorille (May 14, 1949, to January 6, 2024): A Legacy in Astrobiology and Computational Science
Astrobiology·2025Open Access
A formally exact method for high-throughput absolute binding-free-energy calculations
Nature Computational Science·2025· 5 citedOpen Access
Structural dynamics and permeability of the TRPV3 pentamer
Nature Communications·2025Open Access
Zooming across the Alchemical Space
The Journal of Physical Chemistry Letters·2025· 6 citedOpen Access
The need to implement FAIR principles in biomolecular simulations
Nature Methods·2025· 38 citedOpen Access
BPS2025 - Aquaporins structure water above the pore
Biophysical Journal·2025
BPS2025 - Validating the geometrical route for the calculation of peripheral membrane protein binding free energies
Biophysical Journal·2025
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Frequent Co-authors

Wensheng Cai(10), Xueguang Shao(8), James C. Gumbart(7), Klaus Schulten(7), Jérôme Hénin(7), François Dehez(7), Haohao Fu(7), Andrew Pohorille(6), J. C. Phillips(5), Emad Tajkhorshid(5), Benoı̂t Roux(5), Jeffrey Comer(5), Haochuan Chen(5), Robert D. Skeel(3), Abhishek Singharoy(3), David A. Pearlman(3), Eva Pebay‐Peyroula(3), Laxmikant V. Kalé(2), John E. Stone(2), Giacomo Fiorin(2)