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The Journal of Physical Chemistry Letters|April 24, 2025
Zooming across the Alchemical SpaceMengchen Zhou, Xueguang Shao, Wensheng Cai, et al.Journal of Chemical Information and Modeling|April 28, 2021
BFEE2: Automated, Streamlined, and Accurate Absolute Binding Free-Energy CalculationsHaohao Fu, Haochuan Chen, Wensheng Cai, et al.Journal of Chemical Theory and Computation|August 28, 2020
Accurate Description of Cation-π Interactions in Proteins with a Nonpolarizable Force Field at No Additional CostHan Liu, Haohao Fu, Xueguang Shao, et al.Journal of Chemical Information and Modeling|August 3, 2022
Accurate Description of Solvent-Exposed Salt Bridges with a Non-polarizable Force Field Incorporating Solvent EffectsHan Liu, Haohao Fu, Christophe Chipot, et al.Journal of Chemical Theory and Computation|June 9, 2021
Overcoming Free-Energy Barriers with a Seamless Combination of a Biasing Force and a Collective Variable-Independent Boost PotentialHaochuan Chen, Haohao Fu, Christophe Chipot, et al.The Journal of Physical Chemistry. B|April 9, 2008
Spatial arrangement of alpha-cyclodextrins in a rotaxane. Insights from free-energy calculationsYanmin Yu, Wensheng Cai, Christophe Chipot, et al.Physical Chemistry Chemical Physics : PCCP|November 29, 2016
Thermodynamics of DNA: sensitizer recognition. Characterizing binding motifs with all-atom simulationsHugo Gattuso, Elise Dumont, Christophe Chipot, et al.Journal of Chemical Theory and Computation|January 25, 2019
Addressing Polarization Phenomena in Molecular Machines Containing Transition Metal Ions with an Additive Force FieldShuangli Du, Haohao Fu, Xueguang Shao, et al.FEBS Letters|April 28, 2004
Critical assessment of a proposed model of ShakerMuriel Lainé, Diane M Papazian, Benoît RouxThe Journal of Physical Chemistry. B|June 4, 2009
Hydration number, topological control, and ion selectivityHaibo Yu, Sergei Yu Noskov, Benoît RouxPageof 59