List of works by Christophe Chipot

A Companion Guide to the String Method with Swarms of Trajectories: Characterization, Performance, and Pitfalls

scientific article published on 09 February 2022

Accuracy of Alternate Nonpolarizable Force Fields for the Determination of Protein–Ligand Binding Affinities Dominated by Cation−π Interactions

scientific article published on 14 June 2021

Accurate Estimation of the Standard Binding Free Energy of Netropsin with DNA.

scientific article published on 25 January 2018

Addressing Polarization Phenomena in Molecular Machines Containing Transition Metal Ions with an Additive Force Field

scientific article published on 07 February 2019

Affordable Membrane Permeability Calculations: Permeation of Short-Chain Alcohols through Pure-Lipid Bilayers and a Mammalian Cell Membrane

scientific article published on 26 April 2019

Annexin-V stabilizes membrane defects by inducing lipid phase transition

scientific article published on 13 January 2020

BFEE: A User-Friendly Graphical Interface Facilitating Absolute Binding Free-Energy Calculations.

scientific article published on 6 February 2018

Changes in Microenvironment Modulate the B- to A-DNA Transition

scientific article published on 28 February 2019

Charge Transfer and Chemo-Mechanical Coupling in Respiratory Complex I

scientific article published on 29 April 2020

Chemomechanical Coupling in Hexameric Protein-Protein Interfaces Harnesses Energy within V-Type ATPases

scientific article

Computing Relative Binding Affinity of Ligands to Receptor: An Effective Hybrid Single-Dual-Topology Free-Energy Perturbation Approach in NAMD

scientific article published on 27 August 2019

Constant-pH Molecular Dynamics Simulations for Large Biomolecular Systems.

scientific article

Correction to Constant-pH Molecular Dynamics Simulations for Large Biomolecular Systems

scientific article published on 27 November 2018

Cryo-EM and MD infer water-mediated proton transport and autoinhibition mechanisms of Vo complex

scientific article published on 07 October 2020

ELF: An Extended-Lagrangian Free Energy Calculation Module for Multiple Molecular Dynamics Engines

scientific article published on 18 June 2018

Enthalpy-Entropy Interplay in π-Stacking Interaction of Benzene Dimer in Water

scientific article published on 20 February 2019

Enzyme-mimetic self-catalyzed polymerization of polypeptide helices

scientific article published on 29 November 2019

Hazardous Shortcuts in Standard Binding Free Energy Calculations

scientific article published in 2022

How Detergent Impacts Membrane Proteins: Atomic-Level Views of Mitochondrial Carriers in Dodecylphosphocholine

scientific article published on 3 February 2018

Induced Night Vision by Singlet-Oxygen-Mediated Activation of Rhodopsin

scientific article published on 06 November 2019

Link between Membrane Composition and Permeability to Drugs

scientific article published on 30 May 2018

Lysine Mutation of the Claw-Arm-Like Loop Accelerates Catalysis by Cellobiohydrolases

scientific article published on 03 September 2019

Mechanism of the allosteric activation of the ClpP protease machinery by substrates and active-site inhibitors

scientific article published on 04 September 2019

Methodology for the Simulation of Molecular Motors at Different Scales

scientific article

Modulation of membrane permeability by carbon dioxide

scientific article published on 03 September 2019

Molecular Bases of DNA Packaging in Bacteria Revealed by All-Atom Molecular Dynamics Simulations: The Case of Histone-Like Proteins in Borrelia burgdorferi

scientific article published on 11 November 2019

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

scientific article

Overcoming Free-Energy Barriers with a Seamless Combination of a Biasing Force and a Collective Variable-Independent Boost Potential

scientific article published on 09 June 2021

Permeability of a Fluid Lipid Bilayer to Short-Chain Alcohols from First Principles.

scientific article published on 5 May 2017

Perturbations of Native Membrane Protein Structure in Alkyl Phosphocholine Detergents: A Critical Assessment of NMR and Biophysical Studies.

scientific article

Repair Rate of Clustered Abasic DNA Lesions by Human Endonuclease: Molecular Bases of Sequence Specificity.

scientific article published on 9 September 2016

Repurposing Existing Molecular Machines through Accurate Regulation of Cooperative Motions

scientific article published on 31 December 2020

Scalable molecular dynamics on CPU and GPU architectures with NAMD ⬇️

scientific article published on 01 July 2020

String Method for Protein-Protein Binding Free-Energy Calculations

scientific article published on 31 October 2019

Taming Rugged Free Energy Landscapes Using an Average Force

scientific article published on 04 November 2019

The Extended Generalized Adaptive Biasing Force Algorithm for Multidimensional Free-Energy Calculations.

scientific article published on 2 March 2017

The lubricating role of water in the shuttling of rotaxanes

scientific article published on 16 May 2017

Thermodynamics of DNA: sensitizer recognition. Characterizing binding motifs with all-atom simulations

scientific article published on 28 November 2016

Tribute to Klaus Schulten.

scientific article published in April 2017

When the Dust Has Settled: Calculation of Binding Affinities from First Principles for SARS-CoV-2 Variants with Quantitative Accuracy

scientific article published in 2022

α-Helix Unwinding as Force Buffer in Spectrins

scientific article published in February 2018

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