Research PROJECTS

1.  DEPENDENCE OF STRUCTURE AND DYNAMICS OF NOVEL SARS-COV-2 ON TEMPERATURE AND HUMIDITY IN THE ATMOSPHERE, Project sanctioned by COvid19 HPC Consortium, XSEDE. Computing hours allocated by NERSC, Lawrence Berkeley National Laboratory. Total Computing hours : 7,000,000 NERSC Hours + 10,000 CPU Node hours and 100 GPU node hours 

Role: PI (2020 April- 2023 December)

SARS-CoV-2 is a novel class of coronavirus family that has affected a vast human population. The incidence of virus induced disease is not new and history shows how very often they have caused endemics, epidemics or pandemics worldwide.

Disease statistics, epidemiologic studies have often indicated climate playing a crucial role in propagation of Virus, however, we still need to get substantial evidence for the claims. In our lab, we would like to see if atmospheric conditions affect SARS-COV-2.

2. TO DEVELOP A STRATEGY FOR DRUG REPURPOSING STUDIES TO COMBAT AMR USING BIOINFORMATICS TOOLS FOR ALTERNATIVE  LEAD MOLECULES FOCUSING ON INHIBITOR RESISTANT TEM (/RT) Beta-LACTAMASE, Sponsored by GSBTM, DST, Government of Gujarat 

Role: Co-PI (Funding ~91 lakhs) (2022 April- Current)

High degree of mutation and genetic variation in β-lactamases in Enterobacteriaceae has resulted in losing it’s effect against old β – lactamase inhibitors, so there is a rapid need to discover potent molecules of broad spectrum which can act as β-lactamase inhibitors. Besides, unravelling the key features that make them resistant towards an antibiotic is one of the primary goals of this study

3. Mechanistic underpinnings of antibody-glycoprotein complex formation of emerging pandemic potential viruses for vaccine development, awarded by National Research Council (NRC) at the National Academies of Science, NIH, USA

Role: Co-PI ; Simulation Units: 400,000 [Pittsburgh Supercomputing Centre (for working with Anton2)]

01-DEC-2023- 30-NOV-2024