Xiaojun Yao - Dissemin

All papers authored by Xiaojun Yao

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2022 Yuquan Li

, Chang-Yu Hsieh, Ruiqiang Lu, Xiaoqing Gong, Xiaorui Wang, Pengyong Li

, Shuo Liu, Yanan Tian, Dejun Jiang

, Jiaxian Yan, Qifeng Bai

, Huanxiang Liu, Shengyu Zhang, Xiaojun Yao

An adaptive graph learning method for automated molecular interactions and properties predictions

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2020 Xiaoli An, Qifeng Bai

, Zhitong Bing, Hongli Liu, Qianqian Zhang, Huanxiang Liu

, Xiaojun Yao

Revealing the Positive Binding Cooperativity Mechanism between the Orthosteric and the Allosteric Antagonists of CCR2 by Metadynamics and Gaussian Accelerated Molecular Dynamics Simulations

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2019 Yan Zhang

, Jingjing Guo

, Lulu Ning, Jiaqi Tian, Xiaojun Yao

, Huanxiang Liu

The molecular mechanism of pH‐regulating C3d‐CR2 interactions: Insights from molecular dynamics simulation

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2018 Xiaoli An, Qifeng Bai

, Zhitong Bing, Shuangyan Zhou, Danfeng Shi, Huanxiang Liu

, Xiaojun Yao

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

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Yan Zhang

, Jingjing Guo

, Le Huang, Jiaqi Tian, Xiaojun Yao

, Huanxiang Liu

The molecular mechanism of two coreceptor binding site antibodies X5 and 17b neutralizing HIV-1: Insights from molecular dynamics simulation

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Qifeng Bai

, Horacio Pérez-Sánchez, Zhuoyu Shi, Lanlan Li, Danfeng Shi, Huanxiang Liu, Xiaojun Yao

Computational studies on horseshoe shape pocket of human orexin receptor type 2 and boat conformation of suvorexant by molecular dynamics simulations

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2017 Danfeng Shi, Qifeng Bai

, Shuangyan Zhou, Xuewei Liu, Huanxiang Liu, Xiaojun Yao

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

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Lanlan Li, Yongchang Zhu, Shuangyan Zhou, Xiaoli An, Yan Zhang, Qifeng Bai

, Yong-Xing He, Huanxiang Liu

, Xiaojun Yao

Experimental and Theoretical Insights into the Inhibition Mechanism of Prion Fibrillation by Resveratrol and its Derivatives

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Xuewei Liu, Shuangyan Zhou, Danfeng Shi, Qifeng Bai

, Huanxiang Liu, Xiaojun Yao

Influence of EGCG on α-synuclein (αS) aggregation and identification of their possible binding mode: A computational study using molecular dynamics simulation

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All papers authored by Xiaojun Yao