Area of research
Molecular Biology · Computational Theory and Mathematics
Research interest
Research interests include Computational Drug Discovery Methods, Protein Structure and Dynamics, Phosphodiesterase function and regulation, and Synthesis and Catalytic Reactions.
ALCHEMD: Bridging Accessibility and Accuracy in Automated Relative Binding Free Energy Workflows
Cryo-EM structure of small-molecule agonist bound delta opioid receptor-Gi complex enables discovery of biased compound
Computer simulation and design of DNA-nanoprobe for fluorescence imaging DNA repair enzyme in living cells
Free energy perturbation–based large-scale virtual screening for effective drug discovery against COVID-19
Identify potent SARS-CoV-2 main protease inhibitors via accelerated free energy perturbation-based virtual screening of existing drugs