Distinguished Speaker Series: Exploiting active site solvation structure and thermodynamics for drug discovery and design
Prof. Tom Kurtzman, Department of Chemistry, Lehman College, City University of New York
Abstract:
Understanding the underlying physics of the binding ofsmall‐molecule drugs to protein active sites is a key objective of computational chemistry and biology. The displacement and reorganization of water molecules from the active site upon the binding of a ligand is a principal, and often dominant, source of binding free energy. We will discuss how statistical mechanics and molecular dynamics simulations help characterize the solvation of protein active sites and how this information may be incorporated into computational tools aimed at aiding early stage drug discovery and design efforts.
Host:
Prof. Nir Ben‐Tal, Email: bental@tauex.tau.ac.il, Life Sciences Faculty, TAU
