Thomas Kurtzman, Professor, Department of Chemistry, Lehman College, will give a talk on "How can water structure and thermodynamics inform lead drug discovery and design?"

ABSTRACT

Water plays an instrumental role in the recognition between small molecule drugs and their biomolecular targets.  When a drug is unbound, the structure and thermodynamics of water in the binding site reveal information that can be used to inform the discovery of lead drug compounds and their subsequent rational optimization.  We will discuss how computer simulations and statistical mechanical liquid state theory can be used to map out the properties of water on the surface of proteins and how these ‘maps’ may be used to improve modern drug discovery and optimization efforts.

Zoom link: https://gc-cuny.zoom.us/j/91637964386

Meeting ID:  916 3796 4386. Passcode: asrc+ccny