Irvine, California, United States
I developed a method using nonequilibrium candidate Monte Carlo (NCMC) to enhance sampling between different ligand binding modes for the use in binding free energy calculations. I created a software package called BLUES which performs a mix of NCMC moves with normal molecular dynamic sampling of ligand-protein systems to enhance sampling and prediction of different ligand binding modes.
I evaluated the accuracy of absolute binding free energy calculations for their potential application on both model and pharmaceutically relevant systems. I gained experience working with molecular databases and performing docking of those compounds using OpenEye software and MOE.