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Molecular Biology Series:Electrostatic mechanisms in protein stability and folding

Monday, May 9, 2PM – 3PM
POB 6.304

Jana Shen, University of Oklahoma

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 highlight some progress in the development and application theoretical methods and simulation tools for quantitative prediction of electrostatic energies in protein stability and folding. Specifically, I will present two approaches based on molecular dynamics simulations and experimental data to characterize residue-specific electrostatic interactions in the unfolded states of proteins. I will also describe the recent development of the continuous constant pH molecular dynamics technique in explicit solvent.

Biography: Jana Shen obtained Diplom-Chemie from Bergische Universitaet Wuppertal in Germany. Her Diplom Arbeit involved the first Configuration Interaction calculation of a tri-atom molecule. 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 and application of methods for advancing our knowledge of electrostatic phenomena 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.

*Refreshments at 1:45 PM

Hosted by P.G. Ren