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Peng Lian
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Selective imaging and cancer cell death via pH switchable near-infrared fluorescence and photothermal effects
J Zhang, Z Liu, P Lian, J Qian, X Li, L Wang, W Fu, L Chen, X Wei, ...
Chemical Science, 11, 2016
1022016
Thermal decomposition of the solid phase of nitromethane: ab initio molecular dynamics simulations
J Chang, P Lian, DQ Wei, XR Chen, QM Zhang, ZZ Gong
Physical review letters 105 (18), 188302, 2010
982010
Quantum Chemical Calculation of pKas of Environmentally Relevant Functional Groups: Carboxylic Acids, Amines and Thiols in Aqueous Solution
P Lian, RC Johnston, JM Parks, JC Smith
The Journal of Physical Chemistry A, 2018
712018
An allosteric mechanism inferred from molecular dynamics simulations on phospholamban pentamer in lipid membranes
P Lian, DQ Wei, JF Wang, KC Chou
PLoS One 6 (4), 2011
632011
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
P Lian, H Guo, D Riccardi, A Dong, JM Parks, Q Xu, EF Pai, SM Miller, ...
Biochemistry, 2014
60*2014
Emerging investigator series: Methylmercury Speciation and Dimethylmercury Production in Sulfidic Solutions
CR Kanzler, P Lian, EL Trainer, X Yang, N Govind, JM Parks, A Graham
Environmental Science: Processes & Impacts, 2018
272018
Theoretical study on steric effects of DNA phosphorothioation: B-helical destabilization in Rp-phosphorothioated DNA
YC Zhang, J Liang, P Lian, Y Han, Y Chen, L Bai, Z Wang, J Liang, ...
The Journal of Physical Chemistry B 116 (35), 10639-10648, 2012
232012
Molecular mechanism of the wake-promoting agent TAK-925
J Yin, Y Kang, AP McGrath, K Chapman, M Sjodt, E Kimura, A Okabe, ...
Nature communications 13 (1), 2902, 2022
172022
Tethered-Hopping Model for Protein-DNA Binding and Unbinding Based on Sox2-Oct1-Hoxb1 Ternary Complex Simulations
P Lian, L Angela Liu, Y Shi, Y Bu, D Wei
Biophysical journal 98 (7), 1285-1293, 2010
172010
Quantum Chemical Approach for Calculating Stability Constants of Mercury Complexes
D Devarajan, P Lian, SC Brooks, JM Parks, JC Smith
ACS Earth and Space Chemistry, 2018
162018
Car-Parrinello Molecular Dynamics/Molecular Mechanics (CPMD/MM) Simulation Study of Coupling and Uncoupling Mechanisms of Cytochrome P450cam
P Lian, J Li, D Wang, DH Wei
The Journal of Physical Chemistry B 117 (26), 7849–7856, 2013
142013
Higher-Affinity Agonists of 5-HT1AR Discovered through Tuning the Binding-Site Flexibility
P Lian, L Li, C Geng, X Zhen, W Fu
Journal of Chemical Information and Modeling, 2015
132015
A theoretical study on the mechanism of a superficial mutation inhibiting the enzymatic activity of CYP1A2
LN Ma, ZZ Du, P Lian*, DQ Wei
Interdisciplinary sciences, computational life sciences 6 (1), 25, 2014
122014
Computational studies on the substrate interactions of influenza A virus PB2 subunit
YJ Wang, JF Wang, J Ping, Y Yu, Y Wang, P Lian, X Li, YX Li, P Hao
Public Library of Science 7 (9), e44079, 2012
112012
Catalytic mechanism and origin of high activity of cellulase TmCel12A at high temperature: a quantum mechanical/molecular mechanical study
P Lian, HB Guo, JC Smith, DQ Wei, H Guo
Cellulose, 1-13, 2013
102013
Molecular mechanism of fatty acid activation of FFAR1
P Kumari, A Inoue, K Chapman, P Lian, DM Rosenbaum
Proceedings of the National Academy of Sciences 120 (22), e2219569120, 2023
82023
Thermostability Mechanism for the Hyperthermophilicity of Extremophile Cellulase TmCel12A: Implied from Molecular Dynamics Simulation
P Lian, C Yuan, Q Xu, W Fu
The Journal of Physical Chemistry B, 2016
72016
A Minimal Membrane Metal Transport System: Dynamics and Energetics of mer Proteins
H Hwang, A Hazel, P Lian, JC Smith, JC Gumbart, JM Parks
Journal of computational chemistry 41 (6), 528-537, 2020
62020
A Computational Perspective on Drug Discovery and Signal Transduction Mechanism of Dopamine and Serotonin Receptors in the Treatment of Schizophrenia
P Lian, L Xu, C Geng, Y Qian, W Li, X Zhen, W Fu
Current Pharmaceutical Biotechnology 15 (10), 916-926, 2014
62014
Mechanistic investigation of dimethylmercury formation mediated by a sulfide mineral surface
P Lian, Z Mou, CJ Cooper, RC Johnston, SC Brooks, B Gu, N Govind, ...
The Journal of Physical Chemistry A 125 (24), 5397-5405, 2021
42021
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