I’m a computational chemist and structural biologist in the Computer, Computational and Statistical Sciences Division (CCS-3) and the Center for Non-linear Studies (CNLS) at Los Alamos National Lab (LANL), working with the wonderful and brilliant Michael E. Wall. I got a PhD in Pharmaceutical Sciences from UCI, working with David Mobley and a B.A. in Physics from Claremont McKenna College (CMC). My research focuses on Molecular Dynamics simulations of protein crystals to improve X-ray crystallographic modelling and refinement, and improve our understanding of X-ray diffuse scatting.
Molecular Dynamics (MD) simulations are fancy, physics-based, all-atom stop-motion animation.
You load in a file that tells the computer where all of the atoms in the system are supposed to be, how they are connected to each other, and their properties (charge, mass, etc.)*. You then “teach” the computer Newton’s laws of motion, throw in simulated waters and other small molecules to make the environment match the biological environment as closely as possible, and set the thing in motion: let the system evolve according to Newton’s Laws for a moment, stop, see where Newtons laws tell us they should go next, move them there, repeat.
At the Mobley Lab, we work with, and improve, these computational methods to gather pharmaceutically relevant information about systems in atomic-level detail, and on a time scale normally inaccessible to physical methods (time-steps in a MD simulation are usually on the order of a femtosecond , or 10^-15 seconds).
*Aside: we figure out where all the atoms in a protein are to begin with by blasting crystallized chunks of the pure protein with X-rays. My current research involves modeling those crystals and the scattering of X-rays through them.
Ideally, I see this website functioning as hub for all things about me worth sharing with everybody: my research, my interests, my thoughts, etc.
Hope you’re doing well.