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	Insights into the molecular mechanism of positive cooperativity between partial agonist MK-8666 and full allosteric agonist AP8 of hGPR40 by Gaussian accelerated molecular dynamics (GaMD) simulations 期刊论文 OAI收割 COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL, 2021, 卷号: 19, 页码: 3978-3989 作者: An, Xiaoli; Bai, Qifeng; Bing, Zhitong; Liu, Huanxiang; Yao, Xiaojun \| 收藏 \| 浏览/下载：22/0 \| 提交时间：2021/12/08 hGPR40 Positive binding cooperativity Partial agonist AgoPAM Gaussian accelerated molecular dynamics simulation
	Revealing the Positive Binding Cooperativity Mechanism between the Orthosteric and the Allosteric Antagonists of CCR2 by Metadynamics and Gaussian Accelerated Molecular Dynamics Simulations 期刊论文 OAI收割 ACS CHEMICAL NEUROSCIENCE, 2020, 卷号: 11, 期号: 4, 页码: 628-637 作者: An, Xiaoli; Bai, Qifeng; Bing, Zhitong; Liu, Hongli; Zhang, Qianqian \| 收藏 \| 浏览/下载：27/0 \| 提交时间：2022/01/18 CC chemokine receptor 2 orthosteric antagonist allosteric antagonist binding cooperativity metadynamics simulation Gaussian accelerated MD simulation
	Computational Insight Into the Small Molecule Intervening PD-L1 Dimerization and the Potential Structure-Activity Relationship 期刊论文 OAI收割 FRONTIERS IN CHEMISTRY, 2019, 卷号: 7, 页码: 15 作者: Shi, Danfeng; An, Xiaoli; Bai, Qifeng; Bing, Zhitong; Zhou, Shuangyan \| 收藏 \| 浏览/下载：14/0 \| 提交时间：2022/01/19 PD-L1 small-molecule inhibitors molecular dynamics simulation metadynamics simulation R-group QSAR
	How Does Agonist and Antagonist Binding Lead to Different Conformational Ensemble Equilibria of the kappa-Opioid Receptor: Insight from Long-Time Gaussian Accelerated Molecular Dynamics Simulation 期刊论文 OAI收割 ACS CHEMICAL NEUROSCIENCE, 2019, 卷号: 10, 期号: 3, 页码: 1575-1584 作者: An, Xiaoli; Bai, Qifeng; Bing, Zhitong; Zhou, Shuangyan; Shi, Danfeng \| 收藏 \| 浏览/下载：67/0 \| 提交时间：2019/11/10 kappa-opioid receptor Gaussian accelerated molecular dynamics simulation agonist antagonist conformational change