SCIENCE AT THE EDGE SEMINAR

QB/GEDD

Friday, March 21 at 11:30am

Room 1400 Biomedical and Physical Sciences Bldg.

Refreshments at 11:15

Michael Gilson

Computer-Aided Drug Design

University of California, San Diego

Plumbing the Depths of Entropy and Enthalpy in Molecular Recognition

Molecular recognition is of fundamental importance in biology, and targeted molecules are widely used as drugs and biochemical probes.  However, the design of drugs and other targeted molecules still involves a great deal of experimental trial and error.  Our lab aims to speed this process by developing a deeper understanding of molecular recognition and building this understanding into new computational tools.  I will discuss our progress in computing and interpreting changes in entropy and enthalpy in noncovalent binding, including studies of protein flexibility, motional correlations, and structured and semi-structured water in protein binding sites.