Professor of Physics
State Key Laboratory of Precision Spectroscopy
East China Normal University
Email: samuel.y.mei@gmail.com
Lab Group: qclassic.wordpress.com
Room A1012, Science Building, East China Normal University, 3663 North Zhongshan Road
Education
B.Sc. Nanjing University 2002; Ph.D. Nanjing University 2007
Areas of Research/Interest
Computational Biophysics and Biochemistry
Research Description
The main research interest in Ye Mei’s group is to develop new methods that can remarkably accelerate the free energy calculations at QM/MM level for organic reactions in condensed phase and enzymatic reactions. The basic ingredient is the reference potential method, in which an auxiliary Hamiltonian is utilized in the exploration of the phase space, and the real Hamiltonian is used for the energy evaluation. With this strategy, the free energy calculations can be enhanced by several orders of magnitude. His group is also interested in force field development for proteins.
Selected Publications
- Li, P., Jia, X., Pan, X., Shao, Y., and Mei, Y. Accelerated computation of free energy profile at ab initio quantum mechanical/molecular mechanics accuracy via a semi-empirical reference potential. I. weighted thermodynamics perturbation. J. Chem. Theory Comput. 14, 5583–5596 (2018)
- Liu, F., Yang, Z., Yu, Y., Mei, Y., and Houk, K. N. Bimodal Evans–Polanyi relationships in dioxirane oxidations of sp3 C–H: Non-perfect synchronization in generation of delocalized radical intermediates. J. Am. Chem. Soc. 139, 16650-16656 (2017)
- Wang, M., Li, P., Jia, X., Liu, W., Shao, Y., Hu, W., Zheng, J., Brooks, B. R., and Mei, Y. Efficient strategy for the calculation of solvation free energies in water and chloroform at the quantum mechanical/molecular mechanical level. J. Chem. Inf. Model. 57, 2476-2489 (2017)
- Jia, X., Wang, M., Shao, Y., König, G., Brooks, B. R., Zhang, J. Z. H., and Mei, Y. Calculations of solvation free energy through energy reweighting from molecular mechanics to quantum mechanics. J. Chem. Theory Comput. 12, 499-511 (2016)
- Ji, C. and Mei, Y. Some practical approaches to treating electrostatic polarization of proteins. Acc. Chem. Res. 47, 2795-2803 (2014)