Analysis, Visualization & Discovery
Apr. 26, 2017 3:30pm — Johnson 102

Uncertainty in biomolecular solvation

Abstract

Solvation-related interactions strongly influence a wide range of biomolecular processes. However, both our models and our information for parameterizing those models are imperfect. This talk will describe strategies for quantifying the uncertainty in biomolecular solvation models and optimizing those models to provide the best possible accuracy and performance. The first part of the talk will describe generalized polynomial chaos methods for quantifying solvation energy uncertainty due to conformational noise and errors in atomic charge and radius parameters. The second part of the talk will outline Bayesian methods for addressing model uncertainty through statistical aggregation of predictions from multiple models.

BIO

Nathan Baker, Ph.D. is the Director of the Advanced Computing, Mathematics, and Data Division at Pacific Northwest National Laboratory (PNNL) and a Visiting Faculty member at Brown University. His research interests include the development of new algorithms and mathematical methods in biophysics, nanotechnology, and informatics. Current research projects include new computational methods for modeling solvation in biomolecular systems (http://www.poissonboltzmann.org/), mathematical methods for mesoscale materials modeling (http://www.pnnl.gov/computing/cm4/), and development of new methods for signature discovery (http://signatures.pnnl.gov). His research is primarily funded by the National Institutes of Health and the Department of Energy. Dr. Baker serves as co-PI and project manager for the DOE ASCR Collaboratory on Mathematics for Mesoscopic Modeling of Materials (CM4) and served as Lead for the Signature Discovery Initiative at PNNL. He also managed the Applied Statistics and Computational Modeling Group at PNNL from 2013 to 2015, which comprised approximately 50 staff with expertise in statistics, mathematics, and operations research. Dr. Baker has served on numerous review panels for agencies including NIH, NSF, DOE, and DTRA and is currently a member of the NIH Macromolecular Structure and Function D study section. He is currently an Associate Editor for Biophysical Journal, serves on the editorial board for NPG Scientific Data, and has previously served as Editor-in-Chief for the Computational Science and Discovery journal and Section Editor for Annual Reports in Computational Chemistry. Dr. Baker is the author of over 80 peer-reviewed publications. He is a Fellow of the American Association for the Advancement of Science, has been awarded the Hewlett-Packard Junior Faculty Excellence Award by the American Chemical Society, the National Cancer Institute caBIG Connecting Collaborators Award, and an Alfred P. Sloan Research Fellowship. .