My main interest is in studying ligand-gated ion channels (LGIC), primarily nicotinic acetylcholine receptors (nAChRs) and ionotropic glutamate receptors (iGluRs), using in silico techniques. I use homology modelling, protein-ligand docking and molecular dynamics to study these proteins.
In my first year, for my second short rotation project at the LSI DTC, I performed molecular dynamics to computational models of the ligand binding domain (LBD) of acetylcholine-gated chloride channels (ACC) from Caenorhabditis elegans and truncated Drosophila melanogaster Dα5 and Dα7 subunits using the structure of acetylcholine binding protein (AChBP) from Lymnaea stagnalis.
Computational studies using AChBP
Off late, I have been interested in studying the LBD of iGluRs, particularly kainate receptors. I am also dabbling with short peptide folding molecular dynamics and Monte Carlo simulations.