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Journal of Chemical Theory and Computation
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January 25, 2019
Addressing Polarization Phenomena in Molecular Machines Containing Transition Metal Ions with an Additive Force Field
Shuangli Du, Haohao Fu, Xueguang Shao, et al.
Journal of Chemical Information and Modeling
|
August 29, 2025
From AI-Driven Sequence Generation to Molecular Simulation: A Comprehensive Framework for Antimicrobial Peptide Discovery
Chunsuo Tian, Yuelei Hao, Haohao Fu, et al.
The Journal of Physical Chemistry Letters
|
April 24, 2025
Zooming across the Alchemical Space
Mengchen Zhou, Xueguang Shao, Wensheng Cai, et al.
The Journal of Physical Chemistry. B
|
December 13, 2022
Revealing the Mechanism of Irreversible Binding of Antifreeze Glycoproteins to Ice
Weijia Zhang, Han Liu, Haohao Fu, et al.
Frontiers in Molecular Biosciences
|
June 16, 2022
Uncovering the Mechanism of Drug Resistance Caused by the T790M Mutation in EGFR Kinase From Absolute Binding Free Energy Calculations
Huaxin Zhou, Haohao Fu, Han Liu, et al.
Journal of Chemical Theory and Computation
|
June 14, 2021
Accuracy of Alternate Nonpolarizable Force Fields for the Determination of Protein-Ligand Binding Affinities Dominated by Cation-π Interactions
Han Liu, Haohao Fu, Christophe Chipot, et al.
Journal of Chemical Information and Modeling
|
June 7, 2018
ELF: An Extended-Lagrangian Free Energy Calculation Module for Multiple Molecular Dynamics Engines
Haochuan Chen, Haohao Fu, Xueguang Shao, 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.
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.
Page
of 7
Search research articles
Search
Showing results (21-30 of 64) with videos related to
Sort By:
Page
of 7
Journal of Chemical Theory and Computation
|
January 25, 2019
Addressing Polarization Phenomena in Molecular Machines Containing Transition Metal Ions with an Additive Force Field
Shuangli Du, Haohao Fu, Xueguang Shao, et al.
Journal of Chemical Information and Modeling
|
August 29, 2025
From AI-Driven Sequence Generation to Molecular Simulation: A Comprehensive Framework for Antimicrobial Peptide Discovery
Chunsuo Tian, Yuelei Hao, Haohao Fu, et al.
The Journal of Physical Chemistry Letters
|
April 24, 2025
Zooming across the Alchemical Space
Mengchen Zhou, Xueguang Shao, Wensheng Cai, et al.
The Journal of Physical Chemistry. B
|
December 13, 2022
Revealing the Mechanism of Irreversible Binding of Antifreeze Glycoproteins to Ice
Weijia Zhang, Han Liu, Haohao Fu, et al.
Frontiers in Molecular Biosciences
|
June 16, 2022
Uncovering the Mechanism of Drug Resistance Caused by the T790M Mutation in EGFR Kinase From Absolute Binding Free Energy Calculations
Huaxin Zhou, Haohao Fu, Han Liu, et al.
Journal of Chemical Theory and Computation
|
June 14, 2021
Accuracy of Alternate Nonpolarizable Force Fields for the Determination of Protein-Ligand Binding Affinities Dominated by Cation-π Interactions
Han Liu, Haohao Fu, Christophe Chipot, et al.
Journal of Chemical Information and Modeling
|
June 7, 2018
ELF: An Extended-Lagrangian Free Energy Calculation Module for Multiple Molecular Dynamics Engines
Haochuan Chen, Haohao Fu, Xueguang Shao, 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.
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.
Page
of 7