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Physical Chemistry Chemical Physics : PCCP|October 14, 2015
Computational insights into the inhibition and destabilization of morin on the oligomer of full-length human islet amyloid polypeptideQianqian Wang, Shuangyan Zhou, Wei Wei, et al.
Expert Opinion on Drug Discovery|November 16, 2017
Molecular dynamics simulations and novel drug discoveryXuewei Liu, Danfeng Shi, Shuangyan Zhou, et al.
Chemical Biology & Drug Design|December 23, 2016
Molecular dynamics simulation on the inhibition mechanism of peptide-based inhibitor of islet amyloid polypeptide (IAPP) to islet amyloid polypeptide (IAPP22-28 ) oligomersShuangyan Zhou, Qianqian Wang, Mengdan Ren, et al.
Biochimica Et Biophysica Acta. General Subjects|December 6, 2017
Understanding the structural and energetic basis of PD-1 and monoclonal antibodies bound to PD-L1: A molecular modeling perspectiveDanfeng Shi, Shuangyan Zhou, Xuewei Liu, 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 selectivityDanfeng Shi, Qifeng Bai, Shuangyan Zhou, et al.
Physical Chemistry Chemical Physics : PCCP|April 14, 2017
The folding mechanism and key metastable state identification of the PrP127-147 monomer studied by molecular dynamics simulations and Markov state model analysisShuangyan Zhou, Qianqian Wang, Yuwei Wang, et al.
ACS Chemical Neuroscience|May 10, 2019
pH-Induced Misfolding Mechanism of Prion Protein: Insights from Microsecond-Accelerated Molecular Dynamics SimulationsShuangyan Zhou, Danfeng Shi, Xuewei Liu, et al.
Frontiers in Chemistry|November 30, 2019
Computational Insight Into the Small Molecule Intervening PD-L1 Dimerization and the Potential Structure-Activity RelationshipDanfeng 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 SimulationXiaoli An, Qifeng Bai, Zhitong Bing, et al.
ACS Chemical Neuroscience|February 6, 2020
Unraveling the Molecular Mechanism of Prion H2 C-Terminus Misfolding by Metadynamics SimulationsZerong Xu, Hongli Liu, Shuo Wang, et al.
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