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Xiya Lu
Xiya Lu
Verified email at wisc.edu
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Cited by
Cited by
Year
Parameterization of DFTB3/3OB for sulfur and phosphorus for chemical and biological applications
M Gaus, X Lu, M Elstner, Q Cui
Journal of chemical theory and computation 10 (4), 1518-1537, 2014
3342014
Parametrization of DFTB3/3OB for magnesium and zinc for chemical and biological applications
X Lu, M Gaus, M Elstner, Q Cui
The Journal of Physical Chemistry B 119 (3), 1062-1082, 2015
1542015
Molecular simulation of water and hydration effects in different environments: Challenges and developments for DFTB based models
P Goyal, HJ Qian, S Irle, X Lu, D Roston, T Mori, M Elstner, Q Cui
The Journal of Physical Chemistry B 118 (38), 11007-11027, 2014
1072014
QM/MM free energy simulations: Recent progress and challenges
X Lu, D Fang, S Ito, Y Okamoto, V Ovchinnikov, Q Cui
Molecular simulation 42 (13), 1056-1078, 2016
1032016
Regulation and plasticity of catalysis in enzymes: Insights from analysis of mechanochemical coupling in myosin
X Lu, V Ovchinnikov, D Demapan, D Roston, Q Cui
Biochemistry 56 (10), 1482-1497, 2017
392017
Charging free energy calculations using the generalized solvent boundary potential (GSBP) and periodic boundary condition: a comparative analysis using ion solvation and …
X Lu, Q Cui
The journal of physical chemistry B 117 (7), 2005-2018, 2013
312013
Analysis of phosphoryl-transfer enzymes with QM/MM free energy simulations
D Roston, X Lu, D Fang, D Demapan, Q Cui
Methods in enzymology 607, 53-90, 2018
132018
Analysis of density functional tight binding with natural bonding orbitals
X Lu, J Duchimaza-Heredia, Q Cui
The Journal of Physical Chemistry A 123 (34), 7439-7453, 2019
92019
From a bulk to nanoconfined water chain: bridge water at the pore of the (6, 6) carbon nanotube
Y Jia, X Lu, Z Cao, T Yan
Physical Chemistry Chemical Physics 22 (44), 25747-25759, 2020
42020
toward Quantitative Analysis of Metalloenzyme Function Using MM and Hybrid QM/MM Methods
M Gaus, P Goyal, G Hou, X Lu, X Pang, J Zienau, X Xu, M Elstner, Q Cui
Molecular Modeling at the Atomic Scale, 33, 2014
12014
Parameterization of DFTB3 and Applications in Studying Enzymatic Mechanism with QM/MM Free Energy Simulations
X Lu
The University of Wisconsin-Madison, 2017
2017
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