Xiaojun Yao



Xiaojun Yao received the Bachelor and PhD degrees from Lanzhou University in 1998 and 2003, respectively. He received his second PhD degree from University Paris 7-Denis Diderot, France in 2004. He joined College of Chemistry and Chemical Engineering, Lanzhou University in 2005 as full professor. His current research interests include chemoinformatcis and molecular modeling. computer-aided molecular design.

Representative Publications

1. An X, Bai Q, Bing Z, Zhou S, Shi D, Liu H*, Yao X.* 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. ACS Chem Neurosci. 2018, doi: 10.1021/acschemneuro.8b00535.

2. Shi D, Zhou S, Liu X, Zhao C, Liu H*, Yao X.* Understanding the structural and energetic basis of PD-1 and monoclonal antibodies bound to PD-L1: A molecular modeling perspective. Biochim. Biophys. Acta. 2018, 1862, 576-588.

3. Jin X, Shao Y, Bai Q, Xue W, Liu H, Yao X.*  Insights into conformational regulation of PfMATE transporter from Pyrococcusfuriosus induced by alternating protonation state of Asp41 residue: A molecular dynamics simulation study. Biochim.Biophys. Acta. 2016, 1860, 1173-1180.

4. Niu Y, Li S, Pan D, Liu H, Yao X.* Computational study on the unbinding pathways of B-RAF inhibitors and its implication for the difference of residence time: insight from random acceleration and steered molecular dynamics simulations. Phys. Chem. Chem. Phys. 2016, 18, 5622-5629.

5. Xue W, Ban Y, Liu H, Yao X.* Computational Study on the Drug Resistance Mechanism against HCV NS3/4A Protease Inhibitors Vaniprevir and MK-5172 by the Combination Use of Molecular Dynamics Simulation, Residue Interaction Network, and Substrate Envelope AnalysisJ. Chem. Inf. Model., 2014, 54, 621-33.

6. Bai Q, Pérez-Sánchez H, Zhang Y, Shao Y, Shi D, Liu H, Yao X.* Ligand induced change of β2 adrenergic receptor from active to inactive conformation and its implication for the closed/open state of the water channel: insight from molecular dynamics simulation, free energy calculation and Markov state model analysis. Phys Chem Chem Phys. 2014, 16, 15874-15885

7. Bai Q, Shen Y, Jin N, Liu H, Yao X.* Molecular modeling study on the dynamical structural features of human smoothened receptor and binding mechanism of antagonist LY2940680 by metadynamics simulation and free energy calculation. Biochim. Biophys. Acta. 2014,1840:2128-2138.

8. Xue W, Jiao P, Liu H, and Yao X.* Molecular modeling and residue interaction network studies on the mechanism of binding and resistance of the HCV NS5B polymerase mutants to VX-222 and ANA598, Antivir. Res., 2014, 104:40-51

9. Guo J, Zhang Y, Ning L, Jiao P, Liu H*, Yao X.* Stabilities and structures of islet amyloid polypeptide (IAPP22-28) oligomers: From dimer to 16-mer. Biochim. Biophys. Acta. 2014 1840, 357-366.

10. Geng W, Zhao X, Zan W, Liu H, Yao X.* Effects of the electric field on the properties of ZnO-graphene composites: a density functional theory study. Phys. Chem. Chem. Phys. 2014, 16, 3542-3548


Room 706, the Second Chemistry Building






19941998Lanzhou UniversityB.S.

19982003Lanzhou UniversityPh.D.

20022004University Paris7- Denis Diderot, FrancePh.D.