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Peng Lian
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Peng Lian

1 Bethel Valley Rd.
Bldg. 2040

Oak Ridge , Tennessee 37830
Work: (865) 275-5096


  1. 2010-2013 Visiting Ph.D., UT/ORNL Center for Molecular Biophysics
  2. 2008-2010 Ph.D., Biomedical Engineering (Bioinformatics), Shanghai Jiao Tong University
  3. 2004-2008 B.Sc., Biotechnology, Shandong University


My research interests focus on 1) developing and applying theoretical chemistry and biophysics methods including quantum mechanics/molecular mechanics (QM/MM), molecular dynamics (MD) simulation, molecular docking, datamining etc to investigate the molecular mechanism of macromolecules; 2) developing new accurate computer-aided drug design (CADD) algorithms to improve the efficiency of drug discovery.


Selected Publications

Thermostability mechanism for the hyperthermophilicity of extremophile cellulase TmCel12A: Implied from molecular dynamics simulation.Peng Lian, Congmin Yuan, Qin Xu, Wei Fu. The Journal of Physical Chemistry B. 2016, 120(30) 7346-7352

Higher-affinity agonists of 5-HT1AR discovered through tuning the binding-site flexibility. Peng Lian, Linlang Li, Chuanrong Geng, Xuechu Zhen, Wei Fu. Journal of Chemical Information and Modeling, 2015, 55(8), 1616-1627

X-ray structure of a Hg2+ complex of mercuric reductase (MerA) and QM/MM study of Hg2+ transfer between the C-terminal and buried catalytic site cysteine pairs. Peng Lian, Hao-bo Guo, Susan Miller, Jerry M. Parks, Liyuan Liang, Jeremy C. Smith, Dong-Qing Wei, hong Guo. Biochemistry. Epub 2014 Oct.

Catalytic mechanism and origin of high activity of cellulase TmCel12A at high temperature: a quantum mechanical/molecular mechanical study.Peng Lian, Hao-Bo Guo, Jeremy C. Smith, Dong-Qing Wei, Hong Guo. Cellulose, 2013 1-30 DOI: 10.1007/s10570-013-0011-7
Car-Parrinello molecular dynamics / molecular mechanics (CPMD/MM) simulation study of coupling and uncoupling mechanisms of cytochrome P450cam. Peng Lian, Jue Li, Dongqi Wang, Dong-Qing Wei. The Journal of Physical Chemistry B2013117 (26), 7849–7856

An allosteric mechanism inferred from molecular dynamics simulations on phospholamban pentamer in lipid membranes. Peng Lian, Dong-Qing Wei, Jing-Fang Wang, Kuo-Chen Chou. PLoS ONE, 2011 6(4): e18587

Thermal decomposition of the solid phase of nitromethane: Ab initio molecular dynamics simulations. Jing Chang, Peng Lian, Dong-Qing Wei, Xiang-Rong Chen, Qing-Ming Zhang, and Zi-Zheng Gong.  Physical Review Letters, 2010, 105(17), 188302.

Tethered-hopping model for protein-DNA binding and unbinding based on Sox2-Oct1-Hoxb1 ternary complex simulations.Peng Lian, Limin Angela Liu, Yongxiang Shi, Yuxiang Bu, Dongqing Wei. Biophysical Journal, 2010, 98(7), 1285-1293