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Chemical Biology & Drug Design
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July 2, 2017
Influence of EGCG on α-synuclein (αS) aggregation and identification of their possible binding mode: A computational study using molecular dynamics simulation
Xuewei Liu, Shuangyan Zhou, Danfeng Shi, et al.
Briefings in Bioinformatics
|
August 12, 2020
MolAICal: a soft tool for 3D drug design of protein targets by artificial intelligence and classical algorithm
Qifeng Bai, Shuoyan Tan, Tingyang Xu, et al.
Frontiers in Chemistry
|
June 20, 2019
Deciphering the Allosteric Effect of Antagonist Vismodegib on Smoothened Receptor Deactivation Using Metadynamics Simulation
Xiaoli An, Qifeng Bai, Fang Bai, et al.
Plos One
|
September 18, 2014
Search for β2 adrenergic receptor ligands by virtual screening via grid computing and investigation of binding modes by docking and molecular dynamics simulations
Qifeng Bai, Yonghua Shao, Dabo Pan, et al.
Proteins
|
October 13, 2017
Molecular dynamics simulation, binding free energy calculation and unbinding pathway analysis on selectivity difference between FKBP51 and FKBP52: Insight into the molecular mechanism of isoform selectivity
Danfeng Shi, Qifeng Bai, Shuangyan Zhou, et al.
Plos One
|
March 4, 2014
Structural diversity and initial oligomerization of PrP106-126 studied by replica-exchange and conventional molecular dynamics simulations
Lulu Ning, Jingjing Guo, Qifeng Bai, et al.
Plos One
|
December 19, 2015
Influence of Chirality of Crizotinib on Its MTH1 Protein Inhibitory Activity: Insight from Molecular Dynamics Simulations and Binding Free Energy Calculations
Yuzhen Niu, Dabo Pan, Danfeng Shi, et al.
Physical Chemistry Chemical Physics : PCCP
|
April 9, 2019
Investigation of ECD conformational transition mechanism of GLP-1R by molecular dynamics simulations and Markov state model
Jintu Zhang, Qifeng Bai, Horacio Pérez-Sánchez, et al.
Frontiers in Chemistry
|
November 30, 2019
Computational Insight Into the Small Molecule Intervening PD-L1 Dimerization and the Potential Structure-Activity Relationship
Danfeng Shi, Xiaoli An, Qifeng Bai, et al.
ACS Chemical Neuroscience
|
October 30, 2018
How Does Agonist and Antagonist Binding Lead to Different Conformational Ensemble Equilibria of the κ-Opioid Receptor: Insight from Long-Time Gaussian Accelerated Molecular Dynamics Simulation
Xiaoli An, Qifeng Bai, Zhitong Bing, et al.
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Search research articles
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Showing results (11-20 of 37) with videos related to
Sort By:
Page
of 4
Chemical Biology & Drug Design
|
July 2, 2017
Influence of EGCG on α-synuclein (αS) aggregation and identification of their possible binding mode: A computational study using molecular dynamics simulation
Xuewei Liu, Shuangyan Zhou, Danfeng Shi, et al.
Briefings in Bioinformatics
|
August 12, 2020
MolAICal: a soft tool for 3D drug design of protein targets by artificial intelligence and classical algorithm
Qifeng Bai, Shuoyan Tan, Tingyang Xu, et al.
Frontiers in Chemistry
|
June 20, 2019
Deciphering the Allosteric Effect of Antagonist Vismodegib on Smoothened Receptor Deactivation Using Metadynamics Simulation
Xiaoli An, Qifeng Bai, Fang Bai, et al.
Plos One
|
September 18, 2014
Search for β2 adrenergic receptor ligands by virtual screening via grid computing and investigation of binding modes by docking and molecular dynamics simulations
Qifeng Bai, Yonghua Shao, Dabo Pan, et al.
Proteins
|
October 13, 2017
Molecular dynamics simulation, binding free energy calculation and unbinding pathway analysis on selectivity difference between FKBP51 and FKBP52: Insight into the molecular mechanism of isoform selectivity
Danfeng Shi, Qifeng Bai, Shuangyan Zhou, et al.
Plos One
|
March 4, 2014
Structural diversity and initial oligomerization of PrP106-126 studied by replica-exchange and conventional molecular dynamics simulations
Lulu Ning, Jingjing Guo, Qifeng Bai, et al.
Plos One
|
December 19, 2015
Influence of Chirality of Crizotinib on Its MTH1 Protein Inhibitory Activity: Insight from Molecular Dynamics Simulations and Binding Free Energy Calculations
Yuzhen Niu, Dabo Pan, Danfeng Shi, et al.
Physical Chemistry Chemical Physics : PCCP
|
April 9, 2019
Investigation of ECD conformational transition mechanism of GLP-1R by molecular dynamics simulations and Markov state model
Jintu Zhang, Qifeng Bai, Horacio Pérez-Sánchez, et al.
Frontiers in Chemistry
|
November 30, 2019
Computational Insight Into the Small Molecule Intervening PD-L1 Dimerization and the Potential Structure-Activity Relationship
Danfeng Shi, Xiaoli An, Qifeng Bai, et al.
ACS Chemical Neuroscience
|
October 30, 2018
How Does Agonist and Antagonist Binding Lead to Different Conformational Ensemble Equilibria of the κ-Opioid Receptor: Insight from Long-Time Gaussian Accelerated Molecular Dynamics Simulation
Xiaoli An, Qifeng Bai, Zhitong Bing, et al.
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