Dr. Darrin M. York
Department of Chemistry
University of Minnesota
Minneapolis, MN

Tuesday, November 16, 2004
1:00 am (CT)
3269 Beckman Institute

Abstract

Modern computational biochemistry is faced with exciting new challenges. A rapidly advancing research area is at the interface of traditional disciplines in chemistry and biology, and involves the integration of experimental and theoretical methods that, together, are able to paint a detailed picture of complex enzymatic processes that span a broad range of spatial and temporal domains. In this talk, several advancements in the development of accurate quantum models for molecular simulations of biological reactions and the characterization of macromolecular reactivity are presented. Techniques that will be discussed include: new quantum models for hybrid quantum mechanical/ molecular mechanical activated dynamics simulations, and linear-scaling electronic structure and solvation methods for macromolecules. Applications will focus on the study of phosphoryl transfer reactions in solution and catalyzed by ribozymes.