•Engineered custom simulation code (including magnetic field integrations into GROMACS, NAMD, and OpenMM). This enables advanced studies of how magnetic fields influence biomolecular structure, dynamics, and interactions at atomic resolution.
• Develop AI techniques that take a given SMILES structure as input and generate optimized small molecules with improved properties, such as higher binding affinity, better ADMET profiles, or novel scaffolds. Integrate generative models and property predictors to iteratively refine and expand chemical space around the input molecule.
• Designed transmembrane ion channels and small proteins using ML/AI frameworks such as AlphaFold2 and Rosetta.
• My research interests encompass the molecular dynamics simulation of bacterial membrane proteins along with their substrate and antibiotic, as well as designing small transmembrane ion channels to explore their stability and ionic conductance. Furthermore, I am interested in small protein simulations and designing small proteins from a given sequence to explore their stability.
• The computational understanding of the active site interactions of the enzyme with inhibitor molecules and the computational design of new drug molecules based on quantum chemical and molecular dynamics studies. Demonstrating the permeation of substrate molecules through the bacterial membrane using biased and unbiased molecular dynamics (MD) simulation techniques.
• Explored the thermal stability of protein using MD simulation techniques as well designing small proteins computationally.