Christophe Chipot

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

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2024

Classifying Protein-Protein Binding Affinity with Free-Energy Calculations and Machine Learning Approaches.

Emma Goulard Coderc de Lacam, Benoît Roux, Christophe Chipot

J. Chem. Inf. Model., 2024

Impact of the Unstirred Water Layer on the Permeation of Small-Molecule Drugs.

Christopher Kang, Alyson Shoji, Christophe Chipot, Rui Sun

J. Chem. Inf. Model., 2024

Applications of Free-Energy Calculations to Biomolecular Processes. A Collection.

Zoe Cournia, Christophe Chipot

J. Chem. Inf. Model., 2024

2023

Predictions from First-Principles of Membrane Permeability to Small Molecules: How Useful Are They in Practice?

Christophe Chipot

J. Chem. Inf. Model., August, 2023

Achieving Accurate Standard Protein-Protein Binding Free Energy Calculations through the Geometrical Route and Ergodic Sampling.

Haohao Fu, Christophe Chipot, Xueguang Shao, Wensheng Cai

J. Chem. Inf. Model., April, 2023

2022

Standard Binding Free Energy and Membrane Desorption Mechanism for a Phospholipase C.

Emmanuel E. Moutoussamy, Hanif M. Khan, Mary F. Roberts, Anne Gershenson, Christophe Chipot, Nathalie Reuter

J. Chem. Inf. Model., 2022

Accurate Description of Solvent-Exposed Salt Bridges with a Non-polarizable Force Field Incorporating Solvent Effects.

Han Liu, Haohao Fu, Christophe Chipot, Xueguang Shao, Wensheng Cai

J. Chem. Inf. Model., 2022

MLCV: Bridging Machine-Learning-Based Dimensionality Reduction and Free-Energy Calculation.

Haochuan Chen, Han Liu, Heying Feng, Haohao Fu, Wensheng Cai, Xueguang Shao, Christophe Chipot

J. Chem. Inf. Model., 2022

2021

BFEE2: Automated, Streamlined, and Accurate Absolute Binding Free-Energy Calculations.

Haohao Fu, Haochuan Chen, Wensheng Cai, Xueguang Shao, Christophe Chipot

J. Chem. Inf. Model., 2021

2020

Finding an Optimal Pathway on a Multidimensional Free-Energy Landscape.

Haohao Fu, Haochuan Chen, Xin'ao Wang, Hao Chai, Xueguang Shao, Wensheng Cai, Christophe Chipot

J. Chem. Inf. Model., 2020

Boosting Free-Energy Perturbation Calculations with GPU-Accelerated NAMD.

Haochuan Chen, Julio D. C. Maia, Brian K. Radak, David J. Hardy, Wensheng Cai, Christophe Chipot, Emad Tajkhorshid

J. Chem. Inf. Model., 2020

Modulation of membrane permeability by carbon dioxide.

Hong Zhang, Xueguang Shao, François Dehez, Wensheng Cai, Christophe Chipot

J. Comput. Chem., 2020

2019

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

Hong Zhang, Haohao Fu, Xueguang Shao, François Dehez, Christophe Chipot, Wensheng Cai

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.

Wei Jiang, Christophe Chipot, Benoît Roux

J. Chem. Inf. Model., 2019

2018

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

Haohao Fu, James C. Gumbart, Haochuan Chen, Xueguang Shao, Wensheng Cai, Christophe Chipot

J. Chem. Inf. Model., 2018

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

Haochuan Chen, Haohao Fu, Xueguang Shao, Christophe Chipot, Wensheng Cai

J. Chem. Inf. Model., 2018

2016

AlaScan: A Graphical User Interface for Alanine Scanning Free-Energy Calculations.

Ramadoss Vijayaraj, François Dehez, Christophe Chipot

J. Chem. Inf. Model., 2016

Simulation-Based Approaches for Determining Membrane Permeability of Small Compounds.

Christopher T. Lee, Jeffrey Comer, Conner Herndon, Nelson Leung, Anna Pavlova, Robert V. Swift, Chris Tung, Christopher N. Rowley, Rommie E. Amaro, Christophe Chipot, Yi Wang, James C. Gumbart

J. Chem. Inf. Model., 2016

2012

The p7 Protein of Hepatitis C Virus Forms Structurally Plastic, Minimalist Ion Channels.

Danielle E. Chandler, François Penin, Klaus Schulten, Christophe Chipot

PLoS Comput. Biol., 2012

Molecular Basis of Drug Resistance in A/H1N1 Virus.

Ariela Vergara Jaque, Horacio Poblete, Eric H. Lee, Klaus Schulten, Fernando D. González Nilo, Christophe Chipot

J. Chem. Inf. Model., 2012

2011

Enhanced Sampling of Multidimensional Free-Energy Landscapes Using Adaptive Biasing Forces.

Christophe Chipot, Tony Lelièvre

SIAM J. Appl. Math., 2011

2005

Scalable molecular dynamics with NAMD.

James C. Phillips, Rosemary Braun, Wei Wang, James C. Gumbart, Emad Tajkhorshid, Elizabeth Villa, Christophe Chipot, Robert D. Skeel, Laxmikant V. Kalé, Klaus Schulten

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.

Christophe Chipot, Xavier Rozanska, Surjit B. Dixit

J. Comput. Aided Mol. Des., 2005

2003

Rational determination of charge distributions for free energy calculations.

Christophe Chipot

J. Comput. Chem., 2003

OPEP: A tool for the optimal partitioning of electric properties.

János G. Ángyán, Christophe Chipot, François Dehez, Christof Hättig, Georg Jansen, Claude Millot

J. Comput. Chem., 2003

2000

Structural analysis of the KGD sequence loop of barbourin, an alpha-IIb-beta-3-specific disintegrin.

Hervé Minoux, Christophe Chipot, David Brown, Bernard Maigret

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.

Christophe Chipot, Peter A. Kollman, David A. Pearlman

J. Comput. Chem., 1996