Current Research Activities:
Development of force-field parameters as well as the design of novel materials using hybrid approaches that integrate molecular dynamics simulations, optimization algorithms, and machine learning.
Coarse-grained mapping scheme for a-D-glucopyranose. Coarse-grained models of (a) graphene, (b) a-D-glucopyranose, (c) water, and (d) peptide-amphiphiles
Application of coarse-grained models to study self-assembly mechanism and polymer architectures at molecular level.
Large-Scale atomistic simulations -- Structure-property relationships in stimuli-sensitive polymers.
Bottle brush polymers at (a) 300 K and (b) 320 K
Reactive molecular dynamics -- Polymer degradation and Tribology.
Tribology of carbohydrate-based lubricants