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Journal of Chemical Information and Modeling|December 9, 2025
GPU-Accelerated Implementation of Constant-pH Molecular Dynamics in NAMDSarah Moe, Christophe Chipot, Benoît RouxThe Journal of Physical Chemistry. B|August 4, 2025
Simulating Biomolecules with the Variable Protonation State: A Tutorial for Constant-pH Molecular Dynamics in NAMDSarah Moe, Brian K Radak, Christophe Chipot, et al.The Journal of Physical Chemistry Letters|September 29, 2022
Committor-Consistent Variational String MethodZiwei He, Christophe Chipot, Benoît RouxJournal of Chemical Theory and Computation|November 18, 2015
Efficient Determination of Relative Entropy Using Combined Temperature and Hamiltonian Replica-Exchange Molecular DynamicsSunhwan Jo, Christophe Chipot, Benoît RouxJournal of Chemical Information and Modeling|August 15, 2019
Computing Relative Binding Affinity of Ligands to Receptor: An Effective Hybrid Single-Dual-Topology Free-Energy Perturbation Approach in NAMDWei Jiang, Christophe Chipot, Benoît RouxJournal of Chemical Theory and Computation|May 24, 2023
Discovering Reaction Pathways, Slow Variables, and Committor Probabilities with Machine LearningHaochuan Chen, Benoît Roux, Christophe ChipotThe Journal of Physical Chemistry. B|January 16, 2024
How is Membrane Permeation of Small Ionizable Molecules Affected by Protonation Kinetics?Jonathan Harris, Christophe Chipot, Benoît RouxThe Journal of Physical Chemistry. B|September 16, 2024
Statistical Mechanical Theories of Membrane PermeabilityJonathan Harris, Christophe Chipot, Benoît RouxJournal of Chemical Theory and Computation|June 25, 2013
Standard binding free energies from computer simulations: What is the best strategy?James C Gumbart, Benoît Roux, Christophe ChipotJournal of Chemical Theory and Computation|November 2, 2013
Efficient determination of protein-protein standard binding free energies from first principlesJames C Gumbart, Benoît Roux, Christophe ChipotPageof 47