Current Research Interest

Multiscale Modeling of Soft and Bio -materials: One of my major research goal is to pursue theoretical and numerical modeling connecting molecular and macroscopic length scales to improve basic understanding of soft-matter and biological systems, both from a fundamental and an applied point of view. These aims imply development of appropriate molecular models and efficient computational techniques, incorporating accurate force fields for intra- and intermolecular interactions. We use  theoretical tools from Statistical Mechanics and develop effeicient  Molecular Dynamics (MD) and Monte Carlo (MC)  techniques and various free energy calculation methods to study various problems of current interest. Areas of current research interest include:

Computational Materials science:
Computational Nanotechnology:

Computational Biology:

More details can be found in the individual project page

Ongoing Projects

DNA-dendrimer complexation

Water transport and nature of single-file diffusion in nanotube

DNA based Nanotechnology

Structure of PAMAM dendrimers up to limiting generations

Self-Assembly and Cu++ binding in Dendrimer polymer


Past Research Works

   Atomistic Simulation of Bent-core Smectic Liquid Crystals

   Self-Assembly in Lyotropic chromonic Liquid Crystals

   Self-Assembly in Surfactant Oligomers: A Coarse Grained Description through Molecular Dynamics Simulation

   Effect of Bent-Core Molecules in a Smectic A Solvent

   Phase behavior of zig-zag shaped molecules

   Coarse-grained simulation of polymer translocation through an artificial nanopore


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