Research Highlights

Link Nuclear Magnetic Resonance data to database and biological pathways


Developed a new method to search databases for metabolites using NMR data.  Link

Developed novel algorithm to map NMR peaks to biological pathways.  Link

Coarse grained force field / dynamics match for function


Developed a new knowledge-based coarse grained force field for monomeric protein simulations.

Developed novel algorithm to find dynamics match for function.  Link

Protein-ligand / protein-protein interaction


Efficient quaternary structure detection.  Link

Developed novel scoring function to screen true protein-protein interaction geometries.  Link

Developed new metrics for estimating geometric compatibility of protein-protein interacting surfaces.  Link

Protein structure function


Developed a novel peptide fragment clustering algorithm to dissect contribution of protein segments to its biochemical function. Link

Developed world's first metapredictor for computational inference of protein function from protein structure using Bayes theorem and Gene Ontology. Link


Elucidated new category of ligand binding sites involving protein backbone, called nest-egg(s).  Link

Protein structure conformation


Provided main-chain conformational entropy estimates on protein folding.  Link

Provided new classification for type VI beta turns in proteins.  Link

Estabilished stereochemical relationships for interdependence of protein backbone conformation involving backbone and side chain torsion angles (φ,ψ,χ-1).  Link

Enumerated the role of thiol group from Cys residues in protein structure-conformation.  Link

Enumerated contribution of weak interactions, like electrophile-nucleophile, CH...π and CH...O interaction to stability and conformation of proteins. Link & Link