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The Journal of Physical Chemistry. B
|
May 12, 2009
Inclusion mechanism of steroid drugs into beta-cyclodextrins. Insights from free energy calculations
Wensheng Cai, Tingting Sun, Peng Liu, et al.
Nature Computational Science
|
June 18, 2025
A formally exact method for high-throughput absolute binding-free-energy calculations
Hengwei Bian, Xueguang Shao, Christophe Chipot, et al.
The Journal of Physical Chemistry Letters
|
April 24, 2025
Zooming across the Alchemical Space
Mengchen 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 Calculations
Haohao 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 Cost
Han 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 Simulations
Sunhwan 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 Effects
Han 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 Potential
Haochuan 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 Energies
Haohao 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 calculations
Yanmin Yu, Wensheng Cai, Christophe Chipot, et al.
Page
of 20
Search research articles
Search
Showing results (91-100 of 191) with videos related to
Sort By:
Page
of 20
The Journal of Physical Chemistry. B
|
May 12, 2009
Inclusion mechanism of steroid drugs into beta-cyclodextrins. Insights from free energy calculations
Wensheng Cai, Tingting Sun, Peng Liu, et al.
Nature Computational Science
|
June 18, 2025
A formally exact method for high-throughput absolute binding-free-energy calculations
Hengwei Bian, Xueguang Shao, Christophe Chipot, et al.
The Journal of Physical Chemistry Letters
|
April 24, 2025
Zooming across the Alchemical Space
Mengchen 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 Calculations
Haohao 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 Cost
Han 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 Simulations
Sunhwan 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 Effects
Han 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 Potential
Haochuan 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 Energies
Haohao 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 calculations
Yanmin Yu, Wensheng Cai, Christophe Chipot, et al.
Page
of 20