Learning electrostatic mechanisms in biology and chemistry from computer simulations

Social Science Plaza A Room 1100

ChEMS Seminar

Featuring: Jana Shen, Ph.D.

Assistant Professor

Department of Chemistry & Biochemistry

University of Oklahoma, Norman, Okla.

Abstract: With the rapid growth of computing power, molecular simulations are beginning to capture physical realism at increasing resolution. These in silico experiments allow us to explore detailed questions regarding mechanisms of biological and chemical processes. One important question is related to the role of electrostatics in protein stability, folding, binding and catalysis. In this seminar, I will describe our recent progress in the development and application of theoretical methods and simulation tools to advance fundamental understanding and quantitative prediction of electrostatic contributions to protein stability and folding. I will also discuss a recent application study to address questions of interest to chemical industry.

Bio: Dr. Jana Shen obtained Diplom Chemie (equivalent to a MS degree in Chemistry) from Bergische Universitaet Wuppertal in Germany. She moved to Canada to study Density Functional theory in the group of Tom Ziegler at the University of Calgary, where she carried out one of the first Density Functional calculations of NMR spin-spin couplings and introduced a method to correct for relativistic effects in heavy transition-metal complexes. In 1999 she continued the pursuit of electronic structure methods in the group of Darrin York at the University of Minnesota in Minneapolis, where she obtained Ph.D. in 2003. Her dissertation involved the development of a continuum solvent model for electronic structure calculations and quantum descriptors for characterizing biological macromolecules. Following her PhD, Jana switched her interest to biomolecular simulation techniques and co-developed the continuous constant pH molecular dynamics method while pursuing postdoctoral training with Charles Brooks III at the Scripps Research Institute in La Jolla, California. In 2007, Jana joined the University of Oklahoma as an Assistant Professor in the department of Chemistry and Biochemistry, where she has established a research program focused on the development of methods for quantitative prediction of electrostatic effects in biology and chemistry. Jana is a recipient of the American Chemical Society HP Outstanding Junior Faculty Award and National Science Foundation CAREER Award. She is also a consultant with Procter & Gamble.