Weak Interaction Simulation: Exploration for Molecule-molecule Recognition - Prof. Zhao Yilei, College of Life Science
Project:  Weak Interaction Simulation: Exploration for Molecule-molecule Recognition
Abstract:  Laboratory of Computational Chemistry and Molecular Bioinformatics (CCMBI) is studying molecular basis for chemical modification of nucleic acids and proteins, and enzymatic reaction related to biosynthesis. We use high performance computer (HPC) to simulate biochemical processes via physiochemical principle such as quantum chemistry and force fields (i.e. AMBER and CHARMM). Currently, we focus on protein S-nitrosylation, DNA-thiolation, and Enzyme-involving oxidative process.

Fig. X. Projects carried out in CCMBI. (pictures from our publications in JPCB, Mol. Microbiology, Mol. BioSyst., Marine Drug etc.) URL: http://202.120.45.208:8080
Programs: NSFC (21377085, 21303101, 31121064), 863 (2012AA020403), 973 (2013CB966800, 2012CB72100), PuJiang (10PJ1405200), Oriental Professorial Scholarship (0900000171), MOE (NCET-12-0354 & the Specialized Research Fund for the Doctoral Program of Higher Education).
Representative publications:
  1. Cheng S., Zhao Y.-L.* et al. Mol. BioSyst. 2013, 9:2860-2868.
  2. Chen D., Zhao Y.-L., Xu P. et al. Mol. Microbiology, 2013, 87:1237-1244.
  3. Zhang Y., Zhao Y.-L.* et al. J. Phys. Chem. B. 2012, 116:10639-10648.
  4. Liang J., Zhao Y.-L.* et al. Sci. China-Chem. 2012, 55:2081-2088.
  5. Xu M., Zhao Y.-L. et al. Marine Drugs, 2012, 10:639-654.
  6. Penoni A, Zhao Y.-L. et al. J. Am. Chem. Soc. 2009, 131:653-661.
  7. Wu Y., Zhao Y.-L. et al. Acc. Chem. Res. 2008, 41:1418-1427. (IF=21)
  8. Zhao Y.-L. et al. J. Am. Chem. Soc. 2006, 128: 11106-11113 (IF=10)
  9. Zhao Y.-L. et al. J. Am. Chem. Soc. 2006, 128: 1422-1423 (IF=10)
Research team: 
  1. Lead PI: Prof. Yi-Lei Zhao, Ph.D.
  2. Group members: Dr. Ting Shi, Dr. Xiao-Lei Wang
  3. PG: 9 (4 PhD students, 5 M.Sc. students); UG: ~8

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