| 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 | 363 | 2014 |
| 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 | 169 | 2015 |
| 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 | 118 | 2014 |
| 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 | 111 | 2016 |
| 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 | 42 | 2017 |
| 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 | 31 | 2013 |
| 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 | 13 | 2019 |
| 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 | 13 | 2018 |
| 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 | 5 | 2020 |
| 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 | 1 | 2014 |
| Parameterization of DFTB3 and Applications in Studying Enzymatic Mechanism with QM/MM Free Energy Simulations X Lu The University of Wisconsin-Madison, 2017 | | 2017 |
Qiang CuiBoston University (previously University of Wisconsin, Madison)Verified email at bu.edu
