Christophe Chipot

Publication Activity (10 Years)

Years Active: 1996-2024
Publications (10 Years): 18

Top Topics

Competitive Learning

Graphical Interface

Top Venues

J. Chem. Inf. Model.

J. Comput. Chem.

Publications

Zoe Cournia, Christophe Chipot
Applications of Free-Energy Calculations to Biomolecular Processes. A Collection. J. Chem. Inf. Model. 64 (7) (2024)
Christopher Kang, Alyson Shoji, Christophe Chipot, Rui Sun
Impact of the Unstirred Water Layer on the Permeation of Small-Molecule Drugs. J. Chem. Inf. Model. 64 (3) (2024)
Emma Goulard Coderc de Lacam, Benoît Roux, Christophe Chipot
Classifying Protein-Protein Binding Affinity with Free-Energy Calculations and Machine Learning Approaches. J. Chem. Inf. Model. 64 (3) (2024)
Christophe Chipot
Predictions from First-Principles of Membrane Permeability to Small Molecules: How Useful Are They in Practice? J. Chem. Inf. Model. 63 (15) (2023)
Haohao Fu, Christophe Chipot, Xueguang Shao, Wensheng Cai
Achieving Accurate Standard Protein-Protein Binding Free Energy Calculations through the Geometrical Route and Ergodic Sampling. J. Chem. Inf. Model. 63 (8) (2023)
Han Liu, Haohao Fu, Christophe Chipot, Xueguang Shao, Wensheng Cai
Accurate Description of Solvent-Exposed Salt Bridges with a Non-polarizable Force Field Incorporating Solvent Effects. J. Chem. Inf. Model. 62 (16) (2022)
Emmanuel E. Moutoussamy, Hanif M. Khan, Mary F. Roberts, Anne Gershenson, Christophe Chipot, Nathalie Reuter
Standard Binding Free Energy and Membrane Desorption Mechanism for a Phospholipase C. J. Chem. Inf. Model. 62 (24) (2022)
Haochuan Chen, Han Liu, Heying Feng, Haohao Fu, Wensheng Cai, Xueguang Shao, Christophe Chipot
MLCV: Bridging Machine-Learning-Based Dimensionality Reduction and Free-Energy Calculation. J. Chem. Inf. Model. 62 (1) (2022)
Haohao Fu, Haochuan Chen, Wensheng Cai, Xueguang Shao, Christophe Chipot
BFEE2: Automated, Streamlined, and Accurate Absolute Binding Free-Energy Calculations. J. Chem. Inf. Model. 61 (5) (2021)
Hong Zhang, Xueguang Shao, François Dehez, Wensheng Cai, Christophe Chipot
Modulation of membrane permeability by carbon dioxide. J. Comput. Chem. 41 (5) (2020)
Haochuan Chen, Julio D. C. Maia, Brian K. Radak, David J. Hardy, Wensheng Cai, Christophe Chipot, Emad Tajkhorshid
Boosting Free-Energy Perturbation Calculations with GPU-Accelerated NAMD. J. Chem. Inf. Model. 60 (11) (2020)
Haohao Fu, Haochuan Chen, Xin'ao Wang, Hao Chai, Xueguang Shao, Wensheng Cai, Christophe Chipot
Finding an Optimal Pathway on a Multidimensional Free-Energy Landscape. J. Chem. Inf. Model. 60 (11) (2020)
Wei Jiang, Christophe Chipot, Benoît Roux
Computing Relative Binding Affinity of Ligands to Receptor: An Effective Hybrid Single-Dual-Topology Free-Energy Perturbation Approach in NAMD. J. Chem. Inf. Model. 59 (9) (2019)
Hong Zhang, Haohao Fu, Xueguang Shao, François Dehez, Christophe Chipot, Wensheng Cai
Changes in Microenvironment Modulate the B- to A-DNA Transition. J. Chem. Inf. Model. 59 (5) (2019)
Haohao Fu, James C. Gumbart, Haochuan Chen, Xueguang Shao, Wensheng Cai, Christophe Chipot
BFEE: A User-Friendly Graphical Interface Facilitating Absolute Binding Free-Energy Calculations. J. Chem. Inf. Model. 58 (3) (2018)
Haochuan Chen, Haohao Fu, Xueguang Shao, Christophe Chipot, Wensheng Cai
ELF: An Extended-Lagrangian Free Energy Calculation Module for Multiple Molecular Dynamics Engines. J. Chem. Inf. Model. 58 (7) (2018)
Ramadoss Vijayaraj, François Dehez, Christophe Chipot
AlaScan: A Graphical User Interface for Alanine Scanning Free-Energy Calculations. J. Chem. Inf. Model. 56 (6) (2016)
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
Simulation-Based Approaches for Determining Membrane Permeability of Small Compounds. J. Chem. Inf. Model. 56 (4) (2016)
Ariela Vergara Jaque, Horacio Poblete, Eric H. Lee, Klaus Schulten, Fernando D. González Nilo, Christophe Chipot
Molecular Basis of Drug Resistance in A/H1N1 Virus. J. Chem. Inf. Model. 52 (10) (2012)
Danielle E. Chandler, François Penin, Klaus Schulten, Christophe Chipot
The p7 Protein of Hepatitis C Virus Forms Structurally Plastic, Minimalist Ion Channels. PLoS Comput. Biol. 8 (9) (2012)
Christophe Chipot, Tony Lelièvre
Enhanced Sampling of Multidimensional Free-Energy Landscapes Using Adaptive Biasing Forces. SIAM J. Appl. Math. 71 (5) (2011)
James C. Phillips, Rosemary Braun, Wei Wang, James C. Gumbart, Emad Tajkhorshid, Elizabeth Villa, Christophe Chipot, Robert D. Skeel, Laxmikant V. Kalé, Klaus Schulten
Scalable molecular dynamics with NAMD. J. Comput. Chem. 26 (16) (2005)
Christophe Chipot, Xavier Rozanska, Surjit B. Dixit
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. 19 (11) (2005)
Christophe Chipot
Rational determination of charge distributions for free energy calculations. J. Comput. Chem. 24 (4) (2003)
János G. Ángyán, Christophe Chipot, François Dehez, Christof Hättig, Georg Jansen, Claude Millot
OPEP: A tool for the optimal partitioning of electric properties. J. Comput. Chem. 24 (8) (2003)
Hervé Minoux, Christophe Chipot, David Brown, Bernard Maigret
Structural analysis of the KGD sequence loop of barbourin, an alpha-IIb-beta-3-specific disintegrin. J. Comput. Aided Mol. Des. 14 (4) (2000)
Christophe Chipot, Peter A. Kollman, David A. Pearlman
Alternative approaches to potential of mean force calculations: Free energy perturbation versus thermodynamic integration. Case study of some representative nonpolar interactions. J. Comput. Chem. 17 (9) (1996)