About Me

I am a computational researcher with specialization in Computational Biophysics, and Molecular Modeling of Functional Nanomaterials. My research focuses on using multi-scale computational techniques to investigate the rational design and application of functional nanomaterials in molecular sensing, biomedicine, and drug delivery. One of the pioneering research areas has been in the development of functionalized single-wall CNTs (SWCNTs), boron nitride nanotubes and graphene-based nanomaterials for potential drug-delivery applications in tuberculosis and cancer chemotherapy using quantum mechanical approaches namely density functional theory (DFT), molecular docking and molecular dynamics (MD)/ DMD modeling and simulations.

My research areas include:

• Functionalized Carbon Nanomaterials in Drug Delivery

• Assembly dynamics of amyloid proteins and peptides and exploring novel anti-amyloid nanomedicine

• Molecular Recognition and Self-Assembly at the Nanobio Interface