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


My current research centers on the mechanism of bio-catalysis at the
atomic or quantum level. I use molecular dynamics (MD) simulations, free energy calculations, quantum mechanics (QM), hybrid quantum mechanical/molecular mechanical (QM/MM) methods and other computational approaches to uncover the mechanism of enzymes.



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), pp 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, 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, Volume 105, Issue17, 188302(2010).

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, Volume 98, Issue 7, 1285-1293

Theoretical Study on Steric Effects of DNA Phosphorothioation: B-Helical Destabilization in Rp-Phosphorothioated DNA. Yi-Chao Zhang, Juan Liang, Peng Lian, et al. The Journal of Physical Chemistry B, 2012116 (35), pp 10639–10648