Peng Lian

University of Tennessee/Oak Ridge National Laboratary (UT/ORNL) 
Molecular Biophysics, QM/MM, CADD, Virtual Screening
"Peng Lian"
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Hwang H, Hazel A, Lian P, et al. (2019) A Minimal Membrane Metal Transport System: Dynamics and Energetics of mer Proteins. Journal of Computational Chemistry
Lian P, Guo L, Devarajan D, et al. (2019) The AQUA-MER databases and aqueous speciation server: A web resource for multiscale modeling of mercury speciation. Journal of Computational Chemistry
Lian P, Johnston RC, Parks JM, et al. (2018) Quantum Chemical Calculation of p Ks of Environmentally Relevant Functional Groups: Carboxylic Acids, Amines and Thiols in Aqueous Solution. The Journal of Physical Chemistry. A
Kanzler CR, Lian P, Trainer EL, et al. (2018) Emerging investigator series: methylmercury speciation and dimethylmercury production in sulfidic solutions. Environmental Science. Processes & Impacts
Devarajan D, Lian P, Brooks SC, et al. (2018) Quantum Chemical Approach for Calculating Stability Constants of Mercury Complexes Acs Earth and Space Chemistry. 2: 1168-1178
Lian P, Yuan C, Xu Q, et al. (2016) Thermostability Mechanism for the Hyperthermophilicity of Extremophile Cellulase TmCel12A: Implied from Molecular Dynamics Simulation. The Journal of Physical Chemistry. B
Lian P, Wei D. (2015) An application of QM/MM simulation: the second protonation of cytochrome P450. Advances in Experimental Medicine and Biology. 827: 311-24
Lian P, Guo HB, Riccardi D, et al. (2014) X-ray structure of a Hg2+ complex of mercuric reductase (MerA) and quantum mechanical/molecular mechanical study of Hg2+ transfer between the C-terminal and buried catalytic site cysteine pairs. Biochemistry. 53: 7211-22
Ma LN, Du ZZ, Lian P, et al. (2014) A theoretical study on the mechanism of a superficial mutation inhibiting the enzymatic activity of CYP1A2. Interdisciplinary Sciences, Computational Life Sciences. 6: 25-31
Lian P, Guo HB, Smith JC, et al. (2014) Catalytic mechanism and origin of high activity of cellulase TmCel12A at high temperature: A quantum mechanical/molecular mechanical study Cellulose. 21: 937-949
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