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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 simulationXuewei Liu, Shuangyan Zhou, Danfeng Shi, et al.
Expert Review of Anticancer Therapy|August 11, 2022
Efficacy and safety of chemotherapy regimens for first-line treatment of advanced esophageal squamous cell carcinoma in Asia: a systematic reviewJianming Xu, Yuxian Bai, Enxiao Li, et al.
Expert Opinion on Drug Discovery|November 16, 2017
Molecular dynamics simulations and novel drug discoveryXuewei Liu, Danfeng Shi, Shuangyan Zhou, et al.
Frontiers in Chemistry|June 20, 2019
Deciphering the Allosteric Effect of Antagonist Vismodegib on Smoothened Receptor Deactivation Using Metadynamics SimulationXiaoli An, Qifeng Bai, Fang Bai, et al.
International Journal of Biological Macromolecules|September 17, 2025
Conformational dynamics of peptide substrate recognition in polypeptide N-acetylgalactosaminyltransferase 2: Markov state models reveal the anchoring and stabilizing determinantsDanfeng Shi, Enhui Lv, Wenhua Li, 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.
Plos One|May 3, 2023
A predicted structure of NADPH Oxidase 1 identifies key components of ROS generation and strategies for inhibitionYezhou Liu, Shiyu Liang, Danfeng Shi, et al.
Journal of Medicinal Chemistry|October 27, 2021
Structural Modification of Aminophenylarsenoxides Generates Candidates for Leukemia Treatment via Thioredoxin Reductase InhibitionZi-Long Song, Junmin Zhang, Qianhe Xu, 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.
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