Description
Quantum chemistry methodology development
State-of-the-art quantum chemistry methodology development
1 .EE-GMFCC m ethod (Electrostatically Em bedded Generalized Molecular Fractionation with Conjugate Caps Method) (Acounts of Chemical
Research Special Issue on Beyond QM/MM: Fragment Quantum Mechanical Methods. http://pubs.acs.org/toc/achre4/47/9)
2 .AF-QM/MM method (Autom ated Fragm entation QM/MM method, 2 01 3 Nobel Prize in Chemistry was awarded to Karplus, Levitt and Warshel
for the development of the m ultiscale sim ulation (QM/MM))
3 . New density functional dev elopm ent in DFT (1998 Nobel Prize in Chemistry was awarded to Walter Kohn (along with John Pople) for the
development of density functional theory )
4.Quantum mechanical protein X-ray /NMR structure refinement
5.Novel LISF scoring function for rapid and accurate protein-ligand (reliable structural water prediction in the binding pocket), protein-protein
binding affinity prediction and protein folding(PPC-MM/PBSA and PPC-based empirical scoring function)
6.High-throughput virtual screening for lead discovery , lead optimization and drug discovery .
7 .Protein design.
1 .EE-GMFCC m ethod (Electrostatically Em bedded Generalized Molecular Fractionation with Conjugate Caps Method) (Acounts of Chemical
Research Special Issue on Beyond QM/MM: Fragment Quantum Mechanical Methods. http://pubs.acs.org/toc/achre4/47/9)
2 .AF-QM/MM method (Autom ated Fragm entation QM/MM method, 2 01 3 Nobel Prize in Chemistry was awarded to Karplus, Levitt and Warshel
for the development of the m ultiscale sim ulation (QM/MM))
3 . New density functional dev elopm ent in DFT (1998 Nobel Prize in Chemistry was awarded to Walter Kohn (along with John Pople) for the
development of density functional theory )
4.Quantum mechanical protein X-ray /NMR structure refinement
5.Novel LISF scoring function for rapid and accurate protein-ligand (reliable structural water prediction in the binding pocket), protein-protein
binding affinity prediction and protein folding(PPC-MM/PBSA and PPC-based empirical scoring function)
6.High-throughput virtual screening for lead discovery , lead optimization and drug discovery .
7 .Protein design.
Prerequisite
None
Preferred Time of Research
all year research
Weekly Commitment
15 hours
Location
ECNU
Paid?
800RMB/month
Contact
xh678@nyu.edu