个人简介

B.S. East China Normal University; Ph.D. University of Houston; Postdoctoral Research at University of California, Berkeley

研究领域

Computational study of protein’s structure and interaction dynamics.

Development of original computational methods for accurate and efficient study of biological systems; quantum mechanical methods and their applications to accurately predict protein structure; protein folding; free energy in protein-drug and protein-protein bindings; development of new polarized force field for biomolecular simulation; molecular dynamics simulation and rational drug design.

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）

T. Zhu, X. Xiao, C. Ji, J. Z. H. Zhang (2013). "A New Quantum Calibrated Force Field for Zinc-Protein Complex" . J. Chem. Theory Comput. 9(3): 1788-1798. Zeng, Juan; Duan, LiLi; Zhang, John Z. H., Y. Mei (2013). "A numerically stable restrained electrostatic potential charge fitting method" . J. Comput. Chem. 34(10): 847-853. T. Zhu, J.Z.H. Zhang and X. Xiao (2013)," Automated Fragmentation QM/MM Calculation of Amide Proton Chemical Shifts in Proteins with Explicit Solvent Model". J. Chem. Theory Comput. 9, 2104. X.X. Yao, C.G. Ji, D.Q. Xie, J. Z.H. Zhang(2013). “Molecular dynamics study of DNA binding by INT-DBD under polarized force field”, J. Comput. Chem. 34(13): 1136-1142. Song, J. N., C. G. Ji and J. Z. H. Zhang (2013). "The critical effect of polarization on the dynamical structure of guanine quadruplex DNA.", Phys. Chem. Chem. Phys. 15(11): 3846-3854. Ren, S., J. Zeng, Y. Mei, J. Z. H. Zhang, S. F. Yan, J. Fei and L. Chen (2013). "Discovery and Characterization of Novel, Potent, and Selective Cytochrome P450 2J2 Inhibitors." Drug Metab. Dispos. 41(1): 60-71. Xu, J., J. Z. H. Zhang and Y. Xiang (2012). "Ab Initio QM/MM Free Energy Simulations of Peptide Bond Formation in the Ribosome Support an Eight-Membered Ring Reaction Mechanism." J. Am. Chem. Soc. 134(39): 16424-16429. DOI: 10.1021/ja3076605 Zhu, T., X. He and J. Z. H. Zhang (2012). "Fragment density functional theory calculation of NMR chemical shifts for proteins with implicit solvation." Phys. Chem. Chem. Phys. 14(21): 7837-7845. Xu, W. X., H. B. Su, J. Z. H. Zhang and Y. G. Mu (2012). "Molecular Dynamics Simulation Study on the Molecular Structures of the Amylin Fibril Models." J. Phys. Chem. B 116(48): 13991-13999. Wang, X. Y., C. G. Ji and J. Z. H. Zhang (2012). "Exploring the Molecular Mechanism of Stabilization of the Adhesion Domains of Human CD2 by N-Glycosylation." J. Phys. Chem. B 116(38): 11570-11577. L.L. Duan, Y. Mei, Q.G. Zhang, and J.Z.H. Zhang, “Intra-protein hydrogen bonding is dynamically stabilized by electronic polarization”, J. Chem. Phys. 130, 115102 (2009). Li-Ping Ju, K.L. Han, J. Z.H. Zhang, “Global Dynamics and Transition State Theories: Comparative Study of Reaction Rate Constants for Gas-Phase Chemical Reactions”, J. Comput. Chem. 30, 305-316 (2009). Y. Tong, C.G. Ji, Y. Mei, J.Z.H. Zhang, “Simulation of NMR Data Reveals that Protein’s local structures Are Stabilized by Electronic Polarization”, J. Am. Chem. Soc. 131, 8636–8641 (2009). J. Bao, X.Y. Dong, J.Z.H. Zhang, P.S. Arora, “Dynamical Binding of Hydrogen-Bond Surrogate Derived Bak Helices to Antiapoptotic Protein Bcl-x(L)”, J. Phys. Chem. B 113, 3565-3571 (2009). E.L. Wu, K.L. Han, J.Z.H. Zhang, “Computational Study for Binding of Oscillarin To Human Alpha-Thrombin”, J. Theo. & Comput. Chem. 8, 551-560 (2009). C.G. Ji and J.Z.H. Zhang, “NMR Scalar Coupling Constant Reveals That Intraprotein Hydrogen Bonds Are Dynamically Stabilized by Electronic Polarization”, J. Phys. Chem. B, 113, 13898-13900 (2009). C.G. Ji and J.Z.H. Zhang, “Electronic Polarization Is Important in Stabilizing the Native Structures of Proteins”，J. Phys. Chem. B, 113, 16059–16064 (2009). Y. Mei and J.Z.H. Zhang, “Numerical Stabilities in Fitting Atomic Charges to Electric Field and Electrostatic Potential”, J. Theo. Comput. Chem. 8, 925-942 (2009). Y.L. Li, L. Han, Y. Mei, and J.Z.J. Zhang, “Time-dependent density functional theory study of absorption spectra of metallocenes”, Chem. Phys. Letts. 482, 217-222 (2009). Y. Tong, Y. Mei, J.Z.H. Zhang, L.L. Duan, Q.G. Zhang, “Quantum calculation of protein solvation and protein–ligand binding free energy for hiv-1 protease/water complex”, J. Theo. Comput. Chem. 8, 1265-1279 (2009).