个人简介

Education: B.Sc., M.Sc., Nankai University; Ph.D., New York University

研究领域

Theoretical and computational chemistry/molecular biology

Research Interest The Dawei research group has two key research interests involving computational biology and molecular biology. (1) Polarized force field We are collaborating with Prof. John Zhang’s group at New York University to develop new force field containing polarized protein-specific charges (PPC) for molecular dynamics simulation of proteins by combining a recently developed fragment-based scheme, molecular fractionation with conjugate caps (MFCC), with continuum solvent model. Since the PPC is derived from first principal quantum solvation calculation of entire protein in solution and thus provides accurate representation of the actual local electrostatic environment inside protein, which is highly inhomogeneous and protein-specific. Extensive researches are being carried out to investigate the effects of PPC on protein folding, protein structure refinement, protein-ligand interaction, and protein-ligand docking. Folding snapshots of the 55-residue peptide evolved at different time points using PPC. (2) Adipocyte differentiation Natural product libraries are screened to identify compounds that can modulate adipocyte differentiation (adipogenesis), and thus decrease fat accumulation and decrease the size of the fat cell, increase fat burning and expenditure.

近期论文

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Angelina Noviani Lee, Yossa Dwi Hartono, Tiedong Sun, Min Li Leow, Xue-wei Liu, Xuri Huang, Dawei Zhang*, “Molecular dynamics studies of human receptor molecule in hemagglutinin of 1918 and 2009 H1N1 influenza viruses,” J. Mol. Model., (online first) Li L. Duan, Ye Mei, Dawei Zhang, Qing G. Zhang, and John Z. H. Zhang, “Folding of a Helix at Room Temperature Is Critically Aided by Electrostatic Polarization of Intraprotein Hydrogen Bonds,” J. Am. Chem. Soc., 132(32), 11159-11164 (2010). Zhijun Xu, Ye Mei, Lili Duan, Dawei Zhang*, “Hydrogen bonds restoration by polarized protein-specific charges,” Chem. Phys. Lett., 495, 151-154 (2010). Caiyi Wei, Ye Mei, Dawei Zhang*, “Theoretical study on the HIV-1 integrase-5CITEP complex based on polarized force fields,” Chem. Phys. Lett., 495, 121-124 (2010). Yunpeng Lu, Ye Mei, John Z.H. Zhang and Dawei Zhang*, “Electron polarization critically stabilizes the Mg2+ complex in the catalytic core domain of HIV-1 integrase,” J. Chem. Phys., 132, 131101 (2010). (Featured on the cover of the Journal of Chemical Physics) Da W. Zhang and J. Z. H. Zhang, "Molecular fractionation with conjugate caps for full quantum mechanical calculation of protein-molecule interaction energy," J. Chem. Phys., 119, 3599 (2003).