Christophe Chipot

Orcid: 0000-0002-9122-1698

According to our database1, Christophe Chipot authored at least 27 papers between 1996 and 2024.

Collaborative distances:
  • Dijkstra number2 of four.
  • Erdős number3 of four.

Timeline

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Bibliography

2024
Classifying Protein-Protein Binding Affinity with Free-Energy Calculations and Machine Learning Approaches.
J. Chem. Inf. Model., 2024

Impact of the Unstirred Water Layer on the Permeation of Small-Molecule Drugs.
J. Chem. Inf. Model., 2024

Applications of Free-Energy Calculations to Biomolecular Processes. A Collection.
J. Chem. Inf. Model., 2024

2023
Predictions from First-Principles of Membrane Permeability to Small Molecules: How Useful Are They in Practice?
J. Chem. Inf. Model., August, 2023

Achieving Accurate Standard Protein-Protein Binding Free Energy Calculations through the Geometrical Route and Ergodic Sampling.
J. Chem. Inf. Model., April, 2023

2022
Standard Binding Free Energy and Membrane Desorption Mechanism for a Phospholipase C.
J. Chem. Inf. Model., 2022

Accurate Description of Solvent-Exposed Salt Bridges with a Non-polarizable Force Field Incorporating Solvent Effects.
J. Chem. Inf. Model., 2022

MLCV: Bridging Machine-Learning-Based Dimensionality Reduction and Free-Energy Calculation.
J. Chem. Inf. Model., 2022

2021
BFEE2: Automated, Streamlined, and Accurate Absolute Binding Free-Energy Calculations.
J. Chem. Inf. Model., 2021

2020
Finding an Optimal Pathway on a Multidimensional Free-Energy Landscape.
J. Chem. Inf. Model., 2020

Boosting Free-Energy Perturbation Calculations with GPU-Accelerated NAMD.
J. Chem. Inf. Model., 2020

Modulation of membrane permeability by carbon dioxide.
J. Comput. Chem., 2020

2019
Changes in Microenvironment Modulate the B- to A-DNA Transition.
J. Chem. Inf. Model., 2019

Computing Relative Binding Affinity of Ligands to Receptor: An Effective Hybrid Single-Dual-Topology Free-Energy Perturbation Approach in NAMD.
J. Chem. Inf. Model., 2019

2018
BFEE: A User-Friendly Graphical Interface Facilitating Absolute Binding Free-Energy Calculations.
J. Chem. Inf. Model., 2018

ELF: An Extended-Lagrangian Free Energy Calculation Module for Multiple Molecular Dynamics Engines.
J. Chem. Inf. Model., 2018

2016
AlaScan: A Graphical User Interface for Alanine Scanning Free-Energy Calculations.
J. Chem. Inf. Model., 2016

Simulation-Based Approaches for Determining Membrane Permeability of Small Compounds.
J. Chem. Inf. Model., 2016

2012
The p7 Protein of Hepatitis C Virus Forms Structurally Plastic, Minimalist Ion Channels.
PLoS Comput. Biol., 2012

Molecular Basis of Drug Resistance in A/H1N1 Virus.
J. Chem. Inf. Model., 2012

2011
Enhanced Sampling of Multidimensional Free-Energy Landscapes Using Adaptive Biasing Forces.
SIAM J. Appl. Math., 2011

2005
Scalable molecular dynamics with NAMD.
J. Comput. Chem., 2005

Can free energy calculations be fast and accurate at the same time? Binding of low-affinity, non-peptide inhibitors to the SH2 domain of the src protein.
J. Comput. Aided Mol. Des., 2005

2003
Rational determination of charge distributions for free energy calculations.
J. Comput. Chem., 2003

OPEP: A tool for the optimal partitioning of electric properties.
J. Comput. Chem., 2003

2000
Structural analysis of the KGD sequence loop of barbourin, an alpha-IIb-beta-3-specific disintegrin.
J. Comput. Aided Mol. Des., 2000

1996
Alternative approaches to potential of mean force calculations: Free energy perturbation versus thermodynamic integration. Case study of some representative nonpolar interactions.
J. Comput. Chem., 1996


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