Focus on applying machine learning approaches for large scale virtual screens and determining best practices for setup and preparation of molecules for docking

Studies on applied methods of computational chemistry to assess protein-ligand binding affinities on Nitric Oxide Synthase (NOS) isozymes from experimental x-ray crystallography data. Additional work on small molecule transfer free energies, crystal structure validation, and testing of computational methods for binding prediction.http://mobleylab.org/

Experimental lab work with NOS isozymes – inducible, endothelial, neuronal, and bacterial forms involving protein engineering, expression, isolation, purification, and crystallography for structure-based drug design efforts for various NOS isozymes.http://faculty.sites.uci.edu/poulos/

Speciation team – analyze evolutionary genomic data for varying drosophila populationsData team – collecting and management of population data for analysisUC Irvine - Dept of Biological Sciences