- Design/discovery of potential therapeutics to target various diseases
- Understanding the structure and pharmacology of membrane proteins
- Development of in silico methods/tools for sequence, structure and functional analysis
- Inferring the structure-function evolution of proteins
- Protein engineering for biotechnology and pharmaceutical applications
[American Chemical Society] January 23, 2012 "Exploring Inhibitor Release Pathways in Histone Deacetylases Using Random Acceleration Molecular Dynamics Simulations"
[Wiley Online Library] July 27, 2013 "Ligand release mechanisms and channels in histone deacetylases"
[Royal Society of Chemistry] December 19, 2013 "A steered molecular dynamics mediated hit discovery for histone deacetylases"
[Nature Methods] May 8, 2017 "ModelFinder: fast model selection for accurate phylogenetic estimates"
[Royal Society of Chemistry] October 24, 2017 "Reverse engineering: transaminase biocatalyst development using ancestral sequence reconstruction"