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...

by Xiaoli An, Qifeng Bai, Zhitong Bing, Huanxiang Liu, Xiaojun Yao
Published 2021-01-01

Computational study on the different ligands induced conformation change of β2 adrenergic receptor-Gs protein complex.

by Qifeng Bai, Yang Zhang, Yihe Ban, Huanxiang Liu, Xiaojun Yao
Published 2013-01-01

Structural diversity and initial oligomerization of PrP106-126 studied by replica-exchange and conventional molecular dynamics simulations.

by Lulu Ning, Jingjing Guo, Qifeng Bai, Nengzhi Jin, Huanxiang Liu, Xiaojun Yao
Published 2014-01-01

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

by Yuzhen Niu, Dabo Pan, Danfeng Shi, Qifeng Bai, Huanxiang Liu, Xiaojun Yao
Published 2015-01-01

Search for β2 adrenergic receptor ligands by virtual screening via grid computing and investigation of binding modes by docking and molecular dynamics simulations.

by Qifeng Bai, Yonghua Shao, Dabo Pan, Yang Zhang, Huanxiang Liu, Xiaojun Yao
Published 2014-01-01

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

by Xiaoli An, Qifeng Bai, Fang Bai, Danfeng Shi, Huanxiang Liu, Xiaojun Yao, Xiaojun Yao
Published 2019-06-01

Conformation Transition of Intracellular Part of Glucagon Receptor in Complex With Agonist Glucagon by Conventional and Accelerated Molecular Dynamics Simulations

by Qifeng Bai, Shuoyan Tan, Horacio Pérez-Sánchez, Haixia Feng, Liya Feng, HuanXiang Liu, Xiaojun Yao
Published 2019-12-01

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

by Danfeng Shi, Xiaoli An, Qifeng Bai, Zhitong Bing, Zhitong Bing, Shuangyan Zhou, Shuangyan Zhou, Huanxiang Liu, Xiaojun Yao, Xiaojun Yao
Published 2019-11-01

Gelsolin-Like Domain 3 Plays Vital Roles in Regulating the Activities of the Lily Villin/Gelsolin/Fragmin Superfamily.

by Dong Qian, Qiong Nan, Yueming Yang, Hui Li, Yuelong Zhou, Jingen Zhu, Qifeng Bai, Pan Zhang, Lizhe An, Yun Xiang
Published 2015-01-01

Modeling a new water channel that allows SET9 to dimethylate p53.

by Qifeng Bai, Yulin Shen, Xiaojun Yao, Fang Wang, Yuping Du, Qin Wang, Nengzhi Jin, Jun Hai, Tiejun Hu, Jinbo Yang
Published 2011-01-01

WADDAICA: A webserver for aiding protein drug design by artificial intelligence and classical algorithm

by Qifeng Bai, Jian Ma, Shuo Liu, Tingyang Xu, Antonio Jesús Banegas-Luna, Horacio Pérez-Sánchez, Yanan Tian, Junzhou Huang, Huanxiang Liu, Xiaojun Yao
Published 2021-01-01

The pH stability of foot-and-mouth disease virus

by Hong Yuan, Pinghua Li, Xueqing Ma, Zengjun Lu, Pu Sun, Xingwen Bai, Jing Zhang, Huifang Bao, Yimei Cao, Dong Li, Yuanfang Fu, Yingli Chen, Qifeng Bai, Jie Zhang, Zaixin Liu
Published 2017-11-01