Jhuma Das

My area of expertise includes but not limited to: molecular dynamics simulations, structure- and ligand-based drug design, in silico drug screening, computational protein design and engineering, Homology Modeling, Molecular docking, Bioinformatics. I apply various computational techniques and analyses codes (written by me) and actively collaborate with experimentalists: i) to determine the molecular mechanisms of fatal diseases; ii) use the computationally derived models/x-ray structures and the structural and dynamical insights of target molecule to identify hits from drug-like small molecules. My ultimate goal is to integrate computational and experimental approaches to develop novel chemical entities for efficient drug discovery efforts.