Chipot, Christophe

Scalable molecular dynamics with NAMD

Phillips, J. C., Braun, R., Wang, W., Gumbart, J., Tajkhorshid, E., Villa, E., Chipot, C., Skeel, R. D., Kalé, L., & Schulten, K. (2005) · Journal of Computational Chemistry

Protein Structure and DynamicsParallel Computing and Optimization Techniques

Cited by 16,914

Standard Binding Free Energies from Computer Simulations: What Is the Best Strategy?

Gumbart, J. C., Roux, B., & Chipot, C. (2013) · Journal of Chemical Theory and Computation

Computational Drug Discovery MethodsProtein Structure and Dynamics

Cited by 343

Efficient Determination of Protein–Protein Standard Binding Free Energies from First Principles

Gumbart, J. C., Roux, B., & Chipot, C. (2013) · Journal of Chemical Theory and Computation

Protein Structure and DynamicsAdvanced Physical and Chemical Molecular Interactions

Cited by 211

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

Fu, H., Chen, H., Cai, W., Shao, X., & Chipot, C. (2021) · Journal of Chemical Information and Modeling

Computational Drug Discovery MethodsProtein Structure and Dynamics

Cited by 83

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

Fu, H., Cai, W., Hénin, J., Roux, B., & Chipot, C. (2017) · Journal of Chemical Theory and Computation

Protein Structure and DynamicsComputational Drug Discovery Methods

Cited by 74

Hazardous Shortcuts in Standard Binding Free Energy Calculations

Blazhynska, M., Goulard Coderc de Lacam, E., Chen, H., Roux, B., & Chipot, C. (2022) · The Journal of Physical Chemistry Letters

Protein Structure and DynamicsComputational Drug Discovery Methods

Cited by 27

A Rigorous Framework for Calculating Protein–Protein Binding Affinities in Membranes

Blazhynska, M., Gumbart, J. C., Chen, H., Tajkhorshid, E., Roux, B., & Chipot, C. (2023) · Journal of Chemical Theory and Computation

Protein Structure and DynamicsLipid Membrane Structure and Behavior

Cited by 22