Xiangyu Jia

Postdoctoral Associate in Chemistry
Xiangyu Jia
Postdoctoral Associate in Chemistry

Xiangyu Jia is a Postdoctoral Associate in Chemistry at NYU Shanghai. 

Research Interests

  • Accurate Free Energy Calculation of Biomolecules
  • Development of the Linear Scaling Quantum Mechanical Method
  • Studying the Interaction Mechanism Between DNA Bases and Excess Electrons


Select Publications

  • Wang, M. T.; Li, P. F.; Jia, X. Y.*; Liu, W.; Shao, Y.; Hu, W. X.; Zheng, J.; Brooks, B; Mei, Y.*, An efficient strategy for the calculation of solvation free energies in water and chloroform at the quantum mechanical/molecular mechanical level, Journal of Chemical Information and Modeling, 57,2476 (2017)(通讯作者) (IF: 3.804)
  • Jia X. Y.; Wang M. T.; Shao Y. H.; Koenig G.; Brooks B. R.; Zhang, J. Z. H.; Mei Y.*, Calculation of solvation free energy through energy reweighting from molecular mechanics to quantum mechanics, Journal of Chemical Theory and Computation. 12,499 (2016) (Most re(IF: 5.399)
  • Jia X. Y.; Mei Y.; Zhang, J. Z. H.; Mo Y.*, Hybrid QM/MM study of FMO complex with polarized protein-specific charge, Scientific Report. 5, 17096 (2015) (IF: 4.122)
  • Jia X. Y.; Zeng J.; Zhang J. Z. H.; Mei Y.*, Accessing the applicability of polarized protein-specific charge in linear interaction energy analysis, Journal of Computational Chemistry, 35, 737-747 (2014) (IF: 3.221)
  • 5. Jia X. Y.; Wang X. W.; Liu J. F.; Zhang J. Z. H.; Mei Y.*, An improved fragment-based quantum mechanical method for calculation of electrostatic solvation energy of proteins, Journal of Chemical Physics, 139, 214104 (2014) (IF: 2.843)



  • PhD, Physical Chemistry
    East China Normal University