I'm a SimBios postdoc working with Professors Todd Martinez and Vijay Pande. My research interests include developing methods for automatic parameterization of molecular mechanics force fields, and the application of these methods to biomolecular simulation.
Traditionally, empirical potential energy functions (also known as force fields) for molecular mechanics simulations have utilized sets of fixed empirical parameters for a wide range of molecules and simulation conditions. I plan to apply an alternative strategy where we use a highly transferable parameterization method to generate a set of optimal, non-transferable parameters for the problem of interest. The method is based upon automatic fitting of atomistic forces to quantum mechanical calculations.
With our method, we hope to increase the accuracy of molecular mechanics simulations including improved structure predictions with software such as Folding@Home. We also hope to add our automatic force field parameterization techniques to the toolbox of biomolecular simulation methods available on simtk.org.
Prior to coming to Stanford, I received my B.A. in Physics in 2006 at U.C. Berkeley, and I completed my Ph.D. in Physical Chemistry in 2011 working with Prof. Troy Van Voorhis at MIT. My thesis project is titled "Theoretical Investigation of Solar Energy Conversion and Water Oxidation Catalysis."