Sept 18, 2024 Chemistry Dept Seminar

Ivet Bahar

Director, Laufer Center for Physical & Quantitative Biology

Department of Biochemistry and Cell Biology

Stony Brook University

“In silico modeling of protein dynamics toward discovering effective modulators of function”

Recent advances in the structural characterization of proteins and in computational technology have driven many studies in modeling and simulating complex biomolecular processes. There has been significant progress in in silico explorations of biomolecular systems dynamics, and especially the collective modes of motions that are often relevant to function, using hybrid methods that combine coarse-grained models and methods, and atomic simulations. Such approaches have proven useful in multiscale characterization of biomolecular systems dynamics. In particular, hybrid methods that combine elastic network models and full atomic simulations have proven useful in identifying essential amino acids whose targeting would potentially alter the protein dynamics. Weighted ensemble molecular dynamics simulations show promise as powerful tool for distinguishing between positive or negative allosteric modulators (PAM and NAM) of function. More recently, hinge sites also emerged as alternative critical sites that modulate function, which could be targeted, alongside orthosteric and allosteric sites, by modulators of function. An overview of such methods will be presented with highlights from recent pharmacological applications.

Wednesday, September 18, 2024

12:30 pm, Chemistry 412

Refreshments 12:15 pm