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Journal of Chemical Theory and Computation
|
January 27, 2021
Determination of van der Waals Parameters Using a Double Exponential Potential for Nonbonded Divalent Metal Cations in TIP3P Solvent
Viet Hoang Man, Xiongwu Wu, Xibing He, et al.
Drugs in R&D
|
September 5, 2019
Prediction of Drug-Drug Interactions Between Opioids and Overdosed Benzodiazepines Using Physiologically Based Pharmacokinetic (PBPK) Modeling and Simulation
Beihong Ji, Shuhan Liu, Ying Xue, et al.
Physical Chemistry Chemical Physics : PCCP
|
July 26, 2022
<i>In silico</i> binding affinity prediction for metabotropic glutamate receptors using both endpoint free energy methods and a machine learning-based scoring function
Jingchen Zhai, Xibing He, Yuchen Sun, et al.
Molecules (Basel, Switzerland)
|
December 23, 2023
In Silico Screening of Natural Flavonoids against 3-Chymotrypsin-like Protease of SARS-CoV-2 Using Machine Learning and Molecular Modeling
Lianjin Cai, Fengyang Han, Beihong Ji, et al.
Computers in Biology and Medicine
|
April 22, 2023
Unpolarized laser method for infrared spectrum calculation of amide I CO bonds in proteins using molecular dynamics simulation
Viet Hoang Man, Xibing He, Phuong H Nguyen, et al.
ACS Omega
|
March 17, 2020
Fast, Accurate, and Reliable Protocols for Routine Calculations of Protein-Ligand Binding Affinities in Drug Design Projects Using AMBER GPU-TI with ff14SB/GAFF
Xibing He, Shuhan Liu, Tai-Sung Lee, et al.
Journal of Chemical Theory and Computation
|
January 12, 2019
Effects of All-Atom Molecular Mechanics Force Fields on Amyloid Peptide Assembly: The Case of Aβ<sub>16-22</sub> Dimer
Viet Hoang Man, Xibing He, Philippe Derreumaux, et al.
Biomolecules
|
June 27, 2024
Geometry Optimization Algorithms in Conjunction with the Machine Learning Potential ANI-2x Facilitate the Structure-Based Virtual Screening and Binding Mode Prediction
Luxuan Wang, Xibing He, Beihong Ji, et al.
Scientific Reports
|
December 20, 2017
Entropy and Polarity Control the Partition and Transportation of Drug-like Molecules in Biological Membrane
Qiang Zhu, Yilin Lu, Xibing He, et al.
ACS Chemical Neuroscience
|
January 24, 2023
Molecular Modeling Study of a Receptor-Orthosteric Ligand-Allosteric Modulator Signaling Complex
Chen Jiang, Xibing He, Yuanqiang Wang, et al.
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Search research articles
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Showing results (41-50 of 51) with videos related to
Sort By:
Page
of 6
Journal of Chemical Theory and Computation
|
January 27, 2021
Determination of van der Waals Parameters Using a Double Exponential Potential for Nonbonded Divalent Metal Cations in TIP3P Solvent
Viet Hoang Man, Xiongwu Wu, Xibing He, et al.
Drugs in R&D
|
September 5, 2019
Prediction of Drug-Drug Interactions Between Opioids and Overdosed Benzodiazepines Using Physiologically Based Pharmacokinetic (PBPK) Modeling and Simulation
Beihong Ji, Shuhan Liu, Ying Xue, et al.
Physical Chemistry Chemical Physics : PCCP
|
July 26, 2022
<i>In silico</i> binding affinity prediction for metabotropic glutamate receptors using both endpoint free energy methods and a machine learning-based scoring function
Jingchen Zhai, Xibing He, Yuchen Sun, et al.
Molecules (Basel, Switzerland)
|
December 23, 2023
In Silico Screening of Natural Flavonoids against 3-Chymotrypsin-like Protease of SARS-CoV-2 Using Machine Learning and Molecular Modeling
Lianjin Cai, Fengyang Han, Beihong Ji, et al.
Computers in Biology and Medicine
|
April 22, 2023
Unpolarized laser method for infrared spectrum calculation of amide I CO bonds in proteins using molecular dynamics simulation
Viet Hoang Man, Xibing He, Phuong H Nguyen, et al.
ACS Omega
|
March 17, 2020
Fast, Accurate, and Reliable Protocols for Routine Calculations of Protein-Ligand Binding Affinities in Drug Design Projects Using AMBER GPU-TI with ff14SB/GAFF
Xibing He, Shuhan Liu, Tai-Sung Lee, et al.
Journal of Chemical Theory and Computation
|
January 12, 2019
Effects of All-Atom Molecular Mechanics Force Fields on Amyloid Peptide Assembly: The Case of Aβ<sub>16-22</sub> Dimer
Viet Hoang Man, Xibing He, Philippe Derreumaux, et al.
Biomolecules
|
June 27, 2024
Geometry Optimization Algorithms in Conjunction with the Machine Learning Potential ANI-2x Facilitate the Structure-Based Virtual Screening and Binding Mode Prediction
Luxuan Wang, Xibing He, Beihong Ji, et al.
Scientific Reports
|
December 20, 2017
Entropy and Polarity Control the Partition and Transportation of Drug-like Molecules in Biological Membrane
Qiang Zhu, Yilin Lu, Xibing He, et al.
ACS Chemical Neuroscience
|
January 24, 2023
Molecular Modeling Study of a Receptor-Orthosteric Ligand-Allosteric Modulator Signaling Complex
Chen Jiang, Xibing He, Yuanqiang Wang, et al.
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of 6