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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.
The 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 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.
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|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.
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.
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.
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