My research applies computational chemistry and bioinformatics 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.