Christophe Chipot

31 papers Journal 31
YearRankTypeTitle / Venue / Authors
2026 J jnl
From Static Pathways to Dynamic Mechanisms: A Committor-Based Data-Driven Approach to Chemical Reactions.
J. Chem. Inf. Model.
Radu A. Talmazan, Christophe Chipot
2025 J jnl
A formally exact method for high-throughput absolute binding-free-energy calculations.
Nat. Comput. Sci.
Hengwei Bian, Xueguang Shao, Christophe Chipot, Wensheng Cai, Haohao Fu
2025 J jnl
GPU-Accelerated Implementation of Constant-pH Molecular Dynamics in NAMD.
J. Chem. Inf. Model.
Sarah Moe, Christophe Chipot, Benoît Roux
2025 J jnl
Iterative variational learning of committor-consistent transition pathways using artificial neural networks.
Nat. Comput. Sci.
Alberto Megías, Sergio Contreras Arredondo, Cheng Giuseppe Chen, Chenyu Tang, Benoît Roux, Christophe Chipot
2024 J jnl
Applications of Free-Energy Calculations to Biomolecular Processes. A Collection.
J. Chem. Inf. Model.
Zoe Cournia, Christophe Chipot
2024 J jnl
Classifying Protein-Protein Binding Affinity with Free-Energy Calculations and Machine Learning Approaches.
J. Chem. Inf. Model.
Emma Goulard Coderc de Lacam, Benoît Roux, Christophe Chipot
2024 J jnl
Impact of the Unstirred Water Layer on the Permeation of Small-Molecule Drugs.
J. Chem. Inf. Model.
Christopher Kang, Alyson Shoji, Christophe Chipot, Rui Sun
2023 J jnl
Achieving Accurate Standard Protein-Protein Binding Free Energy Calculations through the Geometrical Route and Ergodic Sampling.
J. Chem. Inf. Model.
Haohao Fu, Christophe Chipot, Xueguang Shao, Wensheng Cai
2023 J jnl
Predictions from First-Principles of Membrane Permeability to Small Molecules: How Useful Are They in Practice?
J. Chem. Inf. Model.
Christophe Chipot
2022 J jnl
Accurate Description of Solvent-Exposed Salt Bridges with a Non-polarizable Force Field Incorporating Solvent Effects.
J. Chem. Inf. Model.
Han Liu, Haohao Fu, Christophe Chipot, Xueguang Shao, Wensheng Cai
2022 J jnl
MLCV: Bridging Machine-Learning-Based Dimensionality Reduction and Free-Energy Calculation.
J. Chem. Inf. Model.
Haochuan Chen, Han Liu, Heying Feng, Haohao Fu, Wensheng Cai, Xueguang Shao, Christophe Chipot
2022 J jnl
Standard Binding Free Energy and Membrane Desorption Mechanism for a Phospholipase C.
J. Chem. Inf. Model.
Emmanuel E. Moutoussamy, Hanif M. Khan, Mary F. Roberts, Anne Gershenson, Christophe Chipot, Nathalie Reuter
2021 J jnl
BFEE2: Automated, Streamlined, and Accurate Absolute Binding Free-Energy Calculations.
J. Chem. Inf. Model.
Haohao Fu, Haochuan Chen, Wensheng Cai, Xueguang Shao, Christophe Chipot
2020 J jnl
Boosting Free-Energy Perturbation Calculations with GPU-Accelerated NAMD.
J. Chem. Inf. Model.
Haochuan Chen, Julio D. C. Maia, Brian K. Radak, David J. Hardy, Wensheng Cai, Christophe Chipot, Emad Tajkhorshid
2020 J jnl
Finding an Optimal Pathway on a Multidimensional Free-Energy Landscape.
J. Chem. Inf. Model.
Haohao Fu, Haochuan Chen, Xin'ao Wang, Hao Chai, Xueguang Shao, Wensheng Cai, Christophe Chipot
2020 J jnl
Modulation of membrane permeability by carbon dioxide.
J. Comput. Chem.
Hong Zhang, Xueguang Shao, François Dehez, Wensheng Cai, Christophe Chipot
2019 J jnl
Changes in Microenvironment Modulate the B- to A-DNA Transition.
J. Chem. Inf. Model.
Hong Zhang, Haohao Fu, Xueguang Shao, François Dehez, Christophe Chipot, Wensheng Cai
2019 J jnl
Computing Relative Binding Affinity of Ligands to Receptor: An Effective Hybrid Single-Dual-Topology Free-Energy Perturbation Approach in NAMD.
J. Chem. Inf. Model.
Wei Jiang, Christophe Chipot, Benoît Roux
2018 J jnl
BFEE: A User-Friendly Graphical Interface Facilitating Absolute Binding Free-Energy Calculations.
J. Chem. Inf. Model.
Haohao Fu, James C. Gumbart, Haochuan Chen, Xueguang Shao, Wensheng Cai, Christophe Chipot
2018 J jnl
ELF: An Extended-Lagrangian Free Energy Calculation Module for Multiple Molecular Dynamics Engines.
J. Chem. Inf. Model.
Haochuan Chen, Haohao Fu, Xueguang Shao, Christophe Chipot, Wensheng Cai
2016 J jnl
AlaScan: A Graphical User Interface for Alanine Scanning Free-Energy Calculations.
J. Chem. Inf. Model.
Ramadoss Vijayaraj, François Dehez, Christophe Chipot
2016 J jnl
Simulation-Based Approaches for Determining Membrane Permeability of Small Compounds.
J. Chem. Inf. Model.
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
2012 J jnl
Molecular Basis of Drug Resistance in A/H1N1 Virus.
J. Chem. Inf. Model.
Ariela Vergara Jaque, Horacio Poblete, Eric H. Lee, Klaus Schulten, Fernando D. González Nilo, Christophe Chipot
2012 J jnl
The p7 Protein of Hepatitis C Virus Forms Structurally Plastic, Minimalist Ion Channels.
PLoS Comput. Biol.
Danielle E. Chandler, François Penin, Klaus Schulten, Christophe Chipot
2011 J jnl
Enhanced Sampling of Multidimensional Free-Energy Landscapes Using Adaptive Biasing Forces.
SIAM J. Appl. Math.
Christophe Chipot, Tony Lelièvre
2005 J jnl
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.
Christophe Chipot, Xavier Rozanska, Surjit B. Dixit
2005 J jnl
Scalable molecular dynamics with NAMD.
J. Comput. Chem.
James C. Phillips, Rosemary Braun, Wei Wang, James C. Gumbart, Emad Tajkhorshid, Elizabeth Villa, Christophe Chipot, Robert D. Skeel, Laxmikant V. Kalé, Klaus Schulten
2003 J jnl
OPEP: A tool for the optimal partitioning of electric properties.
J. Comput. Chem.
János G. Ángyán, Christophe Chipot, François Dehez, Christof Hättig, Georg Jansen, Claude Millot
2003 J jnl
Rational determination of charge distributions for free energy calculations.
J. Comput. Chem.
Christophe Chipot
2000 J jnl
Structural analysis of the KGD sequence loop of barbourin, an alpha-IIb-beta-3-specific disintegrin.
J. Comput. Aided Mol. Des.
Hervé Minoux, Christophe Chipot, David Brown, Bernard Maigret
1996 J jnl
Alternative approaches to potential of mean force calculations: Free energy perturbation versus thermodynamic integration. Case study of some representative nonpolar interactions.
J. Comput. Chem.
Christophe Chipot, Peter A. Kollman, David A. Pearlman