Showing results (11-20 of 581) with videos related to
Sort By:
Pageof 59
The 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 Chemical Physics|January 8, 2018
Enhanced configurational sampling with hybrid non-equilibrium molecular dynamics-Monte Carlo propagatorDonghyuk Suh, Brian K Radak, Christophe Chipot, et al.Journal of Chemical Information and Modeling|January 25, 2024
Classifying Protein-Protein Binding Affinity with Free-Energy Calculations and Machine Learning ApproachesEmma Goulard Coderc de Lacam, Benoît Roux, Christophe ChipotThe Journal of Physical Chemistry. B|July 4, 2025
Membrane Permeability of Sucrose Calculated from Equilibrium Time-Correlation Functions Using Molecular Dynamics Simulations with Enhanced SamplingJonathan Harris, Benoît RouxThe Journal of Physical Chemistry. B|July 14, 2016
Leveraging the Information from Markov State Models To Improve the Convergence of Umbrella Sampling SimulationsSunhwan Jo, Donghyuk Suh, Ziwei He, et al.Journal of Chemical Theory and Computation|October 3, 2017
New Coarse Variables for the Accurate Determination of Standard Binding Free EnergiesHaohao Fu, Wensheng Cai, Jérôme Hénin, et al.The Journal of Physical Chemistry. B|June 27, 2025
The String Method with Swarms of Trajectories: A Tutorial for Free-Energy Calculations Along a Zero-Drift PathwayChenyu Tang, Haochuan Chen, Emad Tajkhorshid, et al.Chemical Science|August 19, 2024
Probing the formation of a hetero-dimeric membrane transport complex with dual in vitro and in silico mutagenesisNishadh Rathod, M Joanne Lemieux, Christophe Chipot, et al.The Journal of Physical Chemistry Letters|June 30, 2022
Hazardous Shortcuts in Standard Binding Free Energy CalculationsMarharyta Blazhynska, Emma Goulard Coderc de Lacam, Haochuan Chen, et al.The Journal of Physical Chemistry. B|July 5, 2022
Computational Assessment of Protein-Protein Binding Specificity within a Family of Synaptic Surface ReceptorsPrithviraj Nandigrami, Florence Szczepaniak, Christopher T Boughter, et al.Pageof 59