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.
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.
Protein-ligand / protein-protein interaction
Efficient quaternary structure detection.
Developed novel scoring function to screen true protein-protein interaction geometries.
Developed new metrics for estimating geometric compatibility of protein-protein interacting surfaces.
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).
Protein structure conformation
Provided main-chain conformational entropy estimates on protein folding.
Provided new classification for type VI beta turns in proteins.
Estabilished stereochemical relationships for interdependence of protein backbone conformation involving backbone and side chain torsion angles (φ,ψ,χ-1).
Enumerated the role of thiol group from Cys residues in protein structure-conformation.
Enumerated contribution of weak interactions, like electrophile-nucleophile, CH...π and CH...O interaction to stability and conformation of proteins.