John Z.H. Zhang Professor of Chemistry B.S. East China Normal University; Ph.D. University of Houston; Postdoctoral Research at University of California, Berkeley Email: john.zhang@nyu.edu Phone:  212-998-8412 Personal Homepage:  http://p150.chem.nyu.edu/~zhang/ Lab Homepage:  http://p150.chem.nyu.edu

Areas of Research/Interest: Theoretical and Computational Chemistry, Gas-phase and gas-surface chemical reaction dynamics, Photo-fragmentation dynamics, Molecular spectroscopy, Dynamics of Van der Waals and hydrogen bonded species

Research Description: Our group's research is dedicated to understanding, analying, and more importantly, quantitatively predicting the structure, energy and interaction dynamics of complex chemical and biological systems at the microscopic molecular level using theoretical/computational methods developed from first principles. The new methods developed are based on quantum mechanics and they can correctly describe electronic polarization of protein for more accurate study of protein structure and interaction dynamics.

Select Publications:

1. Q. Cui, M.L. Wang, J.Z.H. Zhang, Effect of entrance channel topology on reaction dynamics: O(³P)+CH₃→CH₃ + OH", Chem. Phys. Lett. 410: 115-119, 2005.

2. X. He and J. Z.H. Zhang, A new method for direct calculation of total energy of protein, J. Chem. Phys. 122: 031103, 2005.

3. X. He, Y. Mei, Y. Xiang, D.W. Zhang, and J.Z.H. Zhang, Quantum computational analysis for drug resistance of HIV-1 reverse transcriptase to nevirapine through point mutations, Proteins: Structure, Function and Bioinformatics 61: 423-432, 2005.

4. Y. Mei, X. He, Y. Xiang, D.W. Zhang, and J.Z.H. Zhang, "Quantum study of mutational effect in binding of Efavirenz to HIV-1 RT", Proteins: Structure, Function and Bioinformatics 59, 489-495 (2005).

5. D.W. Zhang and J.Z.H. Zhang, "Full quantum mechanical study of binding of HIV-1 protease drugs", Int. J. Quant. Chem. 103, 246-257 (2005).

6. Xi Hua Chen, Yingkai Zhang, and John Z.H. Zhang, "An efficient approach for energy calculation of biopolymers", J. Chem. Phys. 122, 184105 (2005).

7. X.H. Chen and J.Z.H. Zhang, “Theoretical method for full ab initio calculation of DNA/RNA-ligand interaction energy”, J. Chem. Phys. 120, 11386-11391 (2004).

8. Y. Xiang, D.W. Zhang, John Z.H. Zhang, “Fully Quantum Mechanical Energy Optimization for Protein-Ligand Structue”, J. Comput. Chem. 25, 1431-1437(2004).

9. B.Y. Tang, Q.K. Tang, M.D. Chen, K.L. Han, J.Z.H. Zhang, “Quantum scattering calculation of the O(D-1) plus HBr reaction”, J. Chem. Phys. 120, 8537-8543 (2004).

10. Ai M. Gao, D.W. Zhang, John Z.H. Zhang and Yingkai Zhang, “An efficient linear scaling method for ab initio calculation of electron density of proteins” Chem. Phys. Lett. 394, 293-297 (2004).

11. X. H. Chen and J. Z. H. Zhang, “MFCC-Downhill simplex method for molecular structure optimization”, J. Theo. and Comput. Chem. 3, 277 (2004).

12. Xiao He and John Z.H. Zhang, “A new method for direct calculation of total energy of protein”, J. Chem. Phys. 122, 031103 (2005) (communication).

Fellowships/Honors: Camille and Henry Dreyfus New Faculty Award (1990), NSF Presidential Faculty Fellow (1994), Alfred P. Sloan Foundation Research Fellow (1995), Camille Dreyfus Teacher-Scholar (1995)