Chinese Version (中文版)
Resume
B.Sc. degree in Chemistry in 2005, Xia men University
Dr.Sc. degree in Chemistry in 2011, Xia men University
Post-docresearch at ENSCP (Paris Tech Chimie), with Prof. Carlo Adamo, from 2012-2014.
From 2014 till now, Associate Professor at Central China Normal University, Chemistry College.
Research Fields and Interests
Theoretical Chemistry; Computer aided drug design; Protein-Ligand Interaction Calculation; metallo-Enzyme catalysis mechansim.
Selected Publications
(1) Rao, Li, Xu, Xin, Adamo, Carlo*, Theoretical Investigation on the Role of the Central Carbon Atom and Close Protein Environment on the Nitrogen Reduction in Mo Nitrogenase, ACS Catalysis, 2016, 6(3): 1567-1577.
(2) Rao, Li, Chi, Bo, Ren,Yanliang, Xu, Xin*, Wan, Jian*, DOX: A New Computational Protocol for Accurate Prediction of the Protein–Ligand Binding Structures, Journal of Computational Chemistry, 2016, 37(3): 336-344.
(3) Rao, Li, Zhang, Igor Ying, Guo, Wenping, Feng, Li, Meggers, Eric*, Xu, Xin*，Nonfitting protein-ligand interaction scoring function based on first-principles theoretical chemistry methods: Development and application on kinase inhibitors, Journal of Computational Chemistry, 2013, 34(19): 1636-1646.
(4) Rao, Li, Cui, Qiang*, Xu, Xin*, Electronic Properties and Desolvation Penalties of Metal Ions Plus Protein Electrostatics Dictate the Metal Binding Affinity and Selectivity in the Copper Efflux Regulator，Journal of the American Chemical Society, 2010, 132(51): 18092-18102.
(5) Rao, Li, Ke, Hongwei, Fu,Gang, Xu, Xin*, Yan,Yijing, Performance of Several Density Functional Theory Methods on Describing Hydrogen-Bond Interactions，Journal of Chemical Theory and Computation, 2009, 5(1): 86-96.
(6) Zhang, Jing, Zhang, Ming-Xing, Sun, Chao-Fang, Xu, Meng, Hartl, Frantisek*, Yin, Jun, Yu, Guang-Ao, Rao, Li*, Liu, Sheng Hua*, Diruthenium Complexes with Bridging Diethynyl Polyaromatic Ligands: Synthesis, Spectroelectrochemistry, and Theoretical Calculations, Organometallics, 2015, 34(16): 3967-3978.
