Molecular Modeling Study on the Allosteric Inhibition Mechanism of HIV-1 Integrase by LEDGF/p75 Binding Site Inhibitors

por Xue, Weiwei, Liu, Huanxiang, Yao, Xiaojun
Publicado 2014

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...

por An, Xiaoli, Bai, Qifeng, Bing, Zhitong, Liu, Huanxiang, Yao, Xiaojun
Publicado en Comput Struct Biotechnol J (2021)

Preparation and In vitro Evaluation of Ethosomal Total Alkaloids of Sophora alopecuroides Loaded by a Transmembrane pH-Gradient Method

por Zhou, Yan, Wei, Yuhui, Liu, Huanxiang, Zhang, Guoqiang, Wu, Xin’an
Publicado 2010

Computational Study on the Different Ligands Induced Conformation Change of β2 Adrenergic Receptor-Gs Protein Complex

por Bai, Qifeng, Zhang, Yang, Ban, Yihe, Liu, Huanxiang, Yao, Xiaojun
Publicado 2013

Computational Study on the Inhibitor Binding Mode and Allosteric Regulation Mechanism in Hepatitis C Virus NS3/4A Protein

por Xue, Weiwei, Yang, Ying, Wang, Xiaoting, Liu, Huanxiang, Yao, Xiaojun
Publicado 2014

Exploring the Influence of EGCG on the β-Sheet-Rich Oligomers of Human Islet Amyloid Polypeptide (hIAPP(1–37)) and Identifying Its Possible Binding Sites from Molecular Dynamics Si...

por Wang, Qianqian, Guo, Jingjing, Jiao, Pingzu, Liu, Huanxiang, Yao, Xiaojun
Publicado 2014

Protective V127 prion variant prevents prion disease by interrupting the formation of dimer and fibril from molecular dynamics simulations

por Zhou, Shuangyan, Shi, Danfeng, Liu, Xuewei, Liu, Huanxiang, Yao, Xiaojun
Publicado en Sci Rep (2016)

Deciphering the Allosteric Effect of Antagonist Vismodegib on Smoothened Receptor Deactivation Using Metadynamics Simulation

por An, Xiaoli, Bai, Qifeng, Bai, Fang, Shi, Danfeng, Liu, Huanxiang, Yao, Xiaojun
Publicado en Front Chem (2019)

Uncovering the Resistance Mechanism of Mycobacterium tuberculosis to Rifampicin Due to RNA Polymerase H451D/Y/R Mutations From Computational Perspective

por Zhang, Qianqian, An, Xiaoli, Liu, Hongli, Wang, Shuo, Xiao, Tong, Liu, Huanxiang
Publicado en Front Chem (2019)

Exploring the Influence of Carbon Nanoparticles on the Formation of β-Sheet-Rich Oligomers of IAPP(22–28) Peptide by Molecular Dynamics Simulation

por Guo, Jingjing, Li, Jiazhong, Zhang, Yan, Jin, Xiaojie, Liu, Huanxiang, Yao, Xiaojun
Publicado 2013

Structural Diversity and Initial Oligomerization of PrP106–126 Studied by Replica-Exchange and Conventional Molecular Dynamics Simulations

por Ning, Lulu, Guo, Jingjing, Bai, Qifeng, Jin, Nengzhi, Liu, Huanxiang, Yao, Xiaojun
Publicado 2014

Search for β(2) Adrenergic Receptor Ligands by Virtual Screening via Grid Computing and Investigation of Binding Modes by Docking and Molecular Dynamics Simulations

por Bai, Qifeng, Shao, Yonghua, Pan, Dabo, Zhang, Yang, Liu, Huanxiang, Yao, Xiaojun
Publicado 2014

The Molecular Mechanism of Bisphenol A (BPA) as an Endocrine Disruptor by Interacting with Nuclear Receptors: Insights from Molecular Dynamics (MD) Simulations

por Li, Lanlan, Wang, Qianqian, Zhang, Yan, Niu, Yuzhen, Yao, Xiaojun, Liu, Huanxiang
Publicado en PLoS One (2015)

Effects of the Pathogenic Mutation A117V and the Protective Mutation H111S on the Folding and Aggregation of PrP106-126: Insights from Replica Exchange Molecular Dynamics Simulatio...

por Ning, Lulu, Pan, Dabo, Zhang, Yan, Wang, Shaopeng, Liu, Huanxiang, Yao, Xiaojun
Publicado en PLoS One (2015)

Influence of Chirality of Crizotinib on Its MTH1 Protein Inhibitory Activity: Insight from Molecular Dynamics Simulations and Binding Free Energy Calculations

por Niu, Yuzhen, Pan, Dabo, Shi, Danfeng, Bai, Qifeng, Liu, Huanxiang, Yao, Xiaojun
Publicado en PLoS One (2015)

Revealing inhibition difference between PFI-2 enantiomers against SETD7 by molecular dynamics simulations, binding free energy calculations and unbinding pathway analysis

por Niu, Yuzhen, Shi, Danfeng, Li, Lanlan, Guo, Jingyun, Liu, Huanxiang, Yao, Xiaojun
Publicado en Sci Rep (2017)

Prediction of the Antioxidant Response Elements' Response of Compound by Deep Learning

por Bai, Fang, Hong, Ding, Lu, Yingying, Liu, Huanxiang, Xu, Cunlu, Yao, Xiaojun
Publicado en Front Chem (2019)

MolAICal: a soft tool for 3D drug design of protein targets by artificial intelligence and classical algorithm

por Bai, Qifeng, Tan, Shuoyan, Xu, Tingyang, Liu, Huanxiang, Huang, Junzhou, Yao, Xiaojun
Publicado en Brief Bioinform (2020)

Computational Insights Into the Inhibition Mechanism of Proanthocyanidin B2 on Tau Hexapeptide (PHF6) Oligomer

por Li, Qin, Xiong, Chunmei, Liu, Hongli, Ge, Huizhen, Yao, Xiaojun, Liu, Huanxiang
Publicado en Front Chem (2021)

Computational Insight Into the Small Molecule Intervening PD-L1 Dimerization and the Potential Structure-Activity Relationship

por Shi, Danfeng, An, Xiaoli, Bai, Qifeng, Bing, Zhitong, Zhou, Shuangyan, Liu, Huanxiang, Yao, Xiaojun
Publicado en Front Chem (2019)