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ACS Chemical Neuroscience
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October 23, 2025
Aberrant S293 Phosphorylation Drives Oligomerization of Tau Repeat R2: Insights from Molecular Dynamics Simulations
Viet Hoang Man, Xibing He, Phuong H Nguyen, et al.
Journal of Chemical Theory and Computation
|
March 11, 2025
ABCG2: A Milestone Charge Model for Accurate Solvation Free Energy Calculation
Xibing He, Viet H Man, Wei Yang, et al.
The Journal of Chemical Physics
|
September 23, 2020
A fast and high-quality charge model for the next generation general AMBER force field
Xibing He, Viet H Man, Wei Yang, et al.
Journal of Computer-Aided Molecular Design
|
September 16, 2018
Calculate protein-ligand binding affinities with the extended linear interaction energy method: application on the Cathepsin S set in the D3R Grand Challenge 3
Xibing He, Viet H Man, Beihong Ji, et al.
Journal of Chemical Information and Modeling
|
October 30, 2023
Distribution of Bound Conformations in Conformational Ensembles for X-ray Ligands Predicted by the ANI-2X Machine Learning Potential
Fengyang Han, Dongxiao Hao, Xibing He, et al.
Briefings in Bioinformatics
|
May 20, 2021
In silico binding profile characterization of SARS-CoV-2 spike protein and its mutants bound to human ACE2 receptor
Yuzhao Zhang, Xibing He, Jingchen Zhai, et al.
Journal of Chemical Theory and Computation
|
July 22, 2017
Drude Polarizable Force Field for Molecular Dynamics Simulations of Saturated and Unsaturated Zwitterionic Lipids
Hui Li, Janamejaya Chowdhary, Lei Huang, et al.
Briefings in Bioinformatics
|
March 24, 2021
Machine learning on ligand-residue interaction profiles to significantly improve binding affinity prediction
Beihong Ji, Xibing He, Jingchen Zhai, et al.
Scientific Reports
|
February 21, 2019
Insight of Captagon Abuse by Chemogenomics Knowledgebase-guided Systems Pharmacology Target Mapping Analyses
Nan Wu, Zhiwei Feng, Xibing He, et al.
Journal of Computational Chemistry
|
February 22, 2023
Development and test of highly accurate endpoint free energy methods. 1: Evaluation of ABCG2 charge model on solvation free energy prediction and optimization of atom radii suitable for more accurate solvation free energy prediction by the PBSA method
Yuchen Sun, Xibing He, Tingjun Hou, et al.
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Search research articles
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Showing results (21-30 of 51) with videos related to
Sort By:
Page
of 6
ACS Chemical Neuroscience
|
October 23, 2025
Aberrant S293 Phosphorylation Drives Oligomerization of Tau Repeat R2: Insights from Molecular Dynamics Simulations
Viet Hoang Man, Xibing He, Phuong H Nguyen, et al.
Journal of Chemical Theory and Computation
|
March 11, 2025
ABCG2: A Milestone Charge Model for Accurate Solvation Free Energy Calculation
Xibing He, Viet H Man, Wei Yang, et al.
The Journal of Chemical Physics
|
September 23, 2020
A fast and high-quality charge model for the next generation general AMBER force field
Xibing He, Viet H Man, Wei Yang, et al.
Journal of Computer-Aided Molecular Design
|
September 16, 2018
Calculate protein-ligand binding affinities with the extended linear interaction energy method: application on the Cathepsin S set in the D3R Grand Challenge 3
Xibing He, Viet H Man, Beihong Ji, et al.
Journal of Chemical Information and Modeling
|
October 30, 2023
Distribution of Bound Conformations in Conformational Ensembles for X-ray Ligands Predicted by the ANI-2X Machine Learning Potential
Fengyang Han, Dongxiao Hao, Xibing He, et al.
Briefings in Bioinformatics
|
May 20, 2021
In silico binding profile characterization of SARS-CoV-2 spike protein and its mutants bound to human ACE2 receptor
Yuzhao Zhang, Xibing He, Jingchen Zhai, et al.
Journal of Chemical Theory and Computation
|
July 22, 2017
Drude Polarizable Force Field for Molecular Dynamics Simulations of Saturated and Unsaturated Zwitterionic Lipids
Hui Li, Janamejaya Chowdhary, Lei Huang, et al.
Briefings in Bioinformatics
|
March 24, 2021
Machine learning on ligand-residue interaction profiles to significantly improve binding affinity prediction
Beihong Ji, Xibing He, Jingchen Zhai, et al.
Scientific Reports
|
February 21, 2019
Insight of Captagon Abuse by Chemogenomics Knowledgebase-guided Systems Pharmacology Target Mapping Analyses
Nan Wu, Zhiwei Feng, Xibing He, et al.
Journal of Computational Chemistry
|
February 22, 2023
Development and test of highly accurate endpoint free energy methods. 1: Evaluation of ABCG2 charge model on solvation free energy prediction and optimization of atom radii suitable for more accurate solvation free energy prediction by the PBSA method
Yuchen Sun, Xibing He, Tingjun Hou, et al.
Page
of 6