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Scientific Reports|February 19, 2016
Investigation of allosteric modulation mechanism of metabotropic glutamate receptor 1 by molecular dynamics simulations, free energy and weak interaction analysisQifeng Bai, Xiaojun YaoMolecular Pharmaceutics|November 4, 2009
Molecular basis of the interaction for an essential subunit PA-PB1 in influenza virus RNA polymerase: insights from molecular dynamics simulation and free energy calculationHuanxiang Liu, Xiaojun YaoThe Journal of Chemical Physics|March 5, 2014
A stochastic model for kinesin bidirectional steppingXiaojun Yao, Yujun ZhengPhysical Review Letters|February 17, 2023
Gauge Invariance of Non-Abelian Field Strength Correlators: The Axial Gauge PuzzleBruno Scheihing-Hitschfeld, Xiaojun YaoRSC Advances|May 6, 2022
Importance of protein flexibility in ranking ERK2 Type I<sup>1/2</sup> inhibitor affinities: a computational studyYuzhen Niu, Xiaojun Yao, Hongfang JiChemical Biology & Drug Design|September 19, 2018
Resistance mechanism of the oncogenic β3-αC deletion mutation in BRAF kinase to dabrafenib and vemurafenib revealed by molecular dynamics simulations and binding free energy calculationsYuzhen Niu, Yan Zhang, Xiaojun YaoPlos One|March 7, 2014
Molecular modeling study on the allosteric inhibition mechanism of HIV-1 integrase by LEDGF/p75 binding site inhibitorsWeiwei Xue, Huanxiang Liu, Xiaojun YaoJournal of Computational Chemistry|December 7, 2011
Molecular mechanism of HIV-1 integrase-vDNA interactions and strand transfer inhibitor action: a molecular modeling perspectiveWeiwei Xue, Huanxiang Liu, Xiaojun YaoCombinatorial Chemistry & High Throughput Screening|June 13, 2009
The applications of machine learning algorithms in the modeling of estrogen-like chemicalsHuanxiang Liu, Xiaojun Yao, Paola GramaticaPhysical Chemistry Chemical Physics : PCCP|March 16, 2013
Enhanced photocatalytic properties of titania-graphene nanocomposites: a density functional theory studyWei Geng, Huanxiang Liu, Xiaojun YaoPageof 49