Tom Kurtzman of Lehman College will deliver a seminar entitled, "Exploiting Active Site Water and Thermodynamics to Improve the Discovery and Design of New Pharmaceutical Compounds." Hosted by Yingkai Zhang.
For more information about Tom Kurtzman, click here.
Abstract: Understanding the underlying physics of the binding of small-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.