•Molecular Modeling and Atomistic Simulation from Biomolecules to
Nanomaterials
1. Theoretical Study of Nano-Materials for Hydrogen Storage
(a) Adsorption
study of Metal
decorated B40 fullerene for hydrogen storage
(b) Optimizing
Parameters for adsorption of H2 on Graphene
Oxide
2. Study of Kinetics of Lithiation-Delithiation in Li ion Battery
(a) Designing new
two-dimensional Vander Waals heterostructured materials as electrode materials
in Li-Ion battery
(b) Correction of
Force-field to understand the lithiation-delithiation in Li-Ion Battery
3. Protein Docking and Drug Design
(a) Molecular
docking studies to understand the binding affinity of human serum albumin (HSA)
with Schiff based Cu(II) complexes
(b) Determination of the protein folding, unfolding
and refolding of spike glycoprotein of SARS Corona Virus-2 in Rubik’s Cube
based statistical model
4. Computational and geotechnical
studies on preservation of heritage monuments in the arid and semi-arid regions
of Western India