APPLIED MATH SEMINAR

Name:   Michael K. Gilson, University of Maryland

Title:     Affinity, Entropy and Probability in the Design of Targeted Molecules, Michael K. Gilson, M.D., Ph.D. Professor Center for Advanced Research in Biotechnology UMBI Rockville, MD

When/where: Thursday, May 1st, 2:30 p.m., AKW 200

Abstract:          

The ability to design a targeted molecule, one that will recognize and tightly bind a specific other molecule in solution, would speed the discovery of new medications and of targeted molecules for chemical sensing, separations, and self-assembling systems. I will explain some of the challenges in molecular design and describe a new method that is yielding promising results.  The new method also has provided unexpected insights regarding changes in entropy on binding. These motivated our development of a formalism for computing molecular entropy from simulation data by approximating high-dimensional probability distribution functions in terms of their low-order marginals.  Such approximations might also be useful as a basis for new simulation algorithms.