CS Seminar – Molecular-level Insights through Computation, Mark Maupin
Noon on Friday, November 21st, 2014 in ENGR 103
All students are welcome to attend!
C. Mark Maupin is an assistant professor in the Department of Chemical and Biological Engineering at the Colorado School of Mines. He received his B.S. in Chemistry in 2000 and M.S. in Interdisciplinary Studies: Biochemistry in 2002 from Boise State University. Inspired by his M.S. work on the kinetics of horse liver alcohol dehydrogenase, he joined the University of Utah as a Henry Erying Fellow and received his Ph.D. in Physical Chemistry in 2008 under the guidance of Gregory A. Voth. After conducting a post-doctoral research appointment he accepted an appointment at the Colorado School of Mines in 2010. He has co-authored 26 papers in peer-reviewed journals including 4 papers in JACS and 3 covers. Mark is a member of Sigma Xi, the senior editor of AIMS Molecular Science, the Computer and Information Sciences Section Chair in the AAAS Pacific Division, and a full council member in the AAAS Pacific Division. His research interests include the study of ligand-gated ion channels for the treatment of neurodegenerative disorders in addition to proton conducting fuel cells, ionic liquids, cellulase enzymes, and glycyl radical enzymes for alternative energy purposes.
Abstract: Computations from ab initio calculations to kinetic modeling are a powerful scientific tool to supplement, and guide (i.e., theory-driven) experimental research efforts in physics, chemistry, biology, and engineering. The enhanced molecular-level detail provided by computations and simulations enables a unique perspective when evaluating the thermodynamic, kinetic, and mechanistic properties of systems. Presented here is an overview of several computational projects in the Maupin group dealing with biology (nicotinic acetylcholine receptors), chemistry (cellulase enzyme), and physics (Si-clathrates). This snapshot of projects will highlight the ability of computations to supplement experimental work (e.g., NMR, TEV), predict outcomes (e.g., energetics, kinetics, and mechanisms), and guide coupled computational and experimental work.
For a more thorough look at coupled computational and experimental work as it pertains to medicine and alternative energy please visit my research group web page: