个人简介
B.Sc. Nanjing University 2002; Ph.D. Nanjing University 2007
研究领域
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.
近期论文
查看导师新发文章
（温馨提示：请注意重名现象，建议点开原文通过作者单位确认）
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)
京公网安备 11010802027423号