City College of CUNY
Department of Chemistry
Biochemistry Seminar
Wednesday, March 15, 2000
Room J1027
11:15 AM
Ronald Levy
Professor of Chemistry
Rutgers, the State University
Modeling Protein Folding, Binding, and Dynamics
with Connections to
NMR Relaxation Experiments
Abstract
My talk will cover two topics: In the first part, I will discuss our
recent work on implicit solvent models for protein folding and ligand
binding. We have used explicit solvent simulations to parameterize the
polar and nonpolar terms of the "Surface Generalized Born"
(SGB) solvation model. This work lead to some interesting insights about
solution chemistry - for example why solute accessible surface area is
not sufficient to parameterize nonpolar solvation. We have applied the
SGB model to the "decoy problem", discriminating correctly
folded from misfolded protein structures and I will summarize our
results. In the second part of the talk I will discuss our use of
"MARGE" (Marginal probability densities) to extract information
about protein diffusional anisotropy and dynamics from NMR relaxation
experiments.
Coffee and TeaLecture begins promptly
11:15 AM11:25 AM