Publications by authors named "Christophe Chipot"

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Chemomechanical Coupling in Hexameric Protein-Protein Interfaces Harnesses Energy within V-Type ATPases.
Abhishek Singharoy, Christophe Chipot, Mahmoud Moradi, Klaus Schulten

J Am Chem Soc· January 2017

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GPU-Accelerated Implementation of Constant-pH Molecular Dynamics in NAMD.
Sarah Moe, Christophe Chipot, Benoît Roux

J Chem Inf Model· December 2025

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One for All, All for One: A Unified Framework for Free-Energy Calculations.
Mengchen Zhou, Xuyang Liu, Xueguang Shao, Christophe Chipot, Wensheng Cai

Acc Chem Res· December 2025

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Calculating Free-Energy Differences Using an Average Force: A Tutorial for Adaptive Biasing Force Simulations.
Radu A Talmazan, Haohao Fu, Mengchen Zhou, Jérôme Hénin, James C Gumbart, Christophe Chipot

J Phys Chem B· October 2025

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Probing Passive Permeation of Tetracycline: Are Simulations Ready for beyond-Rule-of-Five Drug Permeability Calculation?
Yajing Qi, Christophe Chipot, Yi Wang

J Phys Chem B· October 2025

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Cyclization Decoded: Engineering Amylomaltase for Efficient α-Glucan Transformations.
Han Liu, Tianwen Shang, Scott Mazurkewich, Zhidan Zhang, Junpeng Hu, Christophe Chipot

J Am Chem Soc· September 2025

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Development of Coarse-Grained Lipid Force Fields Based on a Graph Neural Network.
Zhenyu Liao, Ting Si, Tairan Wang, Ji-Jung Kai, Christophe Chipot

J Chem Theory Comput· September 2025

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A formally exact method for high-throughput absolute binding-free-energy calculations.
Hengwei Bian, Xueguang Shao, Christophe Chipot, Wensheng Cai, Haohao Fu

Nat Comput Sci· August 2025

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Simulating Biomolecules with the Variable Protonation State: A Tutorial for Constant-pH Molecular Dynamics in NAMD.
Sarah Moe, Brian K Radak, Christophe Chipot, Benoît Roux

J Phys Chem B· August 2025

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Molecular self-assembly mediates the flocculation activity of benzimidazole derivatives against E. coli.
Isalyne Drewek, Aurélie Pietka, Thi Quynh Tran, Marharyta Blazhynska, Adéla Jeništova, Christophe Chipot

Sci Rep· August 2025

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The String Method with Swarms of Trajectories: A Tutorial for Free-Energy Calculations Along a Zero-Drift Pathway.
Chenyu Tang, Haochuan Chen, Emad Tajkhorshid, Benoît Roux, Christophe Chipot

J Phys Chem B· July 2025

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Iterative variational learning of committor-consistent transition pathways using artificial neural networks.
Alberto Megías, Sergio Contreras Arredondo, Cheng Giuseppe Chen, Chenyu Tang, Benoît Roux, Christophe Chipot

Nat Comput Sci· July 2025

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Zooming across the Alchemical Space.
Mengchen Zhou, Xueguang Shao, Wensheng Cai, Christophe Chipot, Haohao Fu

J Phys Chem Lett· May 2025

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Structural dynamics and permeability of the TRPV3 pentamer.
Shifra Lansky, Zhaokun Wang, Oliver B Clarke, Christophe Chipot, Simon Scheuring

Nat Commun· May 2025

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The need to implement FAIR principles in biomolecular simulations.
Rommie E Amaro, Johan Åqvist, Ivet Bahar, Federica Battistini, Adam Bellaiche, Christophe Chipot

Nat Methods· April 2025

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Probing the orientation and membrane permeation of rhodamine voltage reporters through molecular simulations and free energy calculations.
Yajing Qi, Lap Yan Fung, Christophe Chipot, Yi Wang

J Mater Chem B· February 2025

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Editorial Guidelines for Computational Studies of Ligand Binding Using MM/PBSA and MM/GBSA Approximations Wisely.
Benoît Roux, Christophe Chipot

J Phys Chem B· December 2024

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Recent Advances in Simulation Software and Force Fields: Their Importance in Theoretical and Computational Chemistry and Biophysics.
Christophe Chipot

J Phys Chem B· December 2024

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Expanded Functionality and Portability for the Colvars Library.
Giacomo Fiorin, Fabrizio Marinelli, Lucy R Forrest, Haochuan Chen, Christophe Chipot

J Phys Chem B· November 2024

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Isoleucine gate blocks K conduction in C-type inactivation.
Werner Treptow, Yichen Liu, Carlos A Z Bassetto, Bernardo I Pinto, Joao Antonio Alves Nunes, Christophe J Chipot

Elife· November 2024

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Overcoming Sampling Issues and Improving Computational Efficiency in Collective-Variable-Based Enhanced-Sampling Simulations: A Tutorial.
Haohao Fu, Mengchen Zhou, Christophe Chipot, Wensheng Cai

J Phys Chem B· October 2024

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Elucidation of the noncovalent interactions driving enzyme activity guides branching enzyme engineering for α-glucan modification.
Zhiyou Zong, Xuewen Zhang, Peng Chen, Zhuoyue Fu, Yan Zeng, Christophe Chipot

Nat Commun· October 2024

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Statistical Mechanical Theories of Membrane Permeability.
Jonathan Harris, Christophe Chipot, Benoît Roux

J Phys Chem B· September 2024

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Structural determinants for activity of the antidepressant vortioxetine at human and rodent 5-HT receptors.
Uriel López-Sánchez, Lachlan Jake Munro, Lucy Kate Ladefoged, Anders Juel Pedersen, Christian Colding Brun, Christophe Chipot

Nat Struct Mol Biol· August 2024

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Probing the formation of a hetero-dimeric membrane transport complex with dual and mutagenesis.
Nishadh Rathod, M Joanne Lemieux, Christophe Chipot, Benoît Roux, Howard S Young

Chem Sci· August 2024

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Author Correction: Structural determinants for activity of the antidepressant vortioxetine at human and rodent 5-HT receptors.
Uriel López-Sánchez, Lachlan Jake Munro, Lucy Kate Ladefoged, Anders Juel Pedersen, Christian Colding Brun, Christophe Chipot

Nat Struct Mol Biol· July 2024

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