My research applies bioinformatics and computational chemistry to fundamental questions in biochemistry, biophysics, and molecular biology. My general approach is to develop and apply state-of-the-art computational techniques that can be coupled to experimental methods, and be predictive of a wide range of physiological and pathophysiological processes, including:

• bioinformatic analyses to probe sequence-structure-function relationships
• all-atom and coarse-grained molecular dynamics (MD) simulation to investigate essential conformational changes
• enhanced sampling methods such as umbrella sampling and free energy perturbation for binding free energy calculations
• Brownian dynamics for diffusional protein-protein and protein-ligand encounters
• computer-aided drug design for discovering novel therapeutics
• genome informatics for mapping SNPs and disease-associated variants to structural dynamic consequences and potential functional effects.

Currently, my research focuses on:

• Elucidating molecular mechanisms underlying systems for signal transduction (GPCRs, G proteins, arrestins, and GPCR kinases).
• Developing novel computational tools for the analysis of structural biological data.
• Predicting drug hypersensitivities and developing new approaches to drug discovery with improved safety and cost-effectiveness.