PKMLab | Interests

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:

Structure and dynamics of hyperbranched polymer (PAMAM, PPI, PTEIM dendrimer)
self-assembly and phase behavior of oil/water/surfactant systems.
molecular mechanism of aggregation of chromonic liquid crystals and monochelic/telechelic ionomers.
translocation of flexible bio-polymer through nanopore.
phase behavior of mixture of bent-core and rod-shaped molecules.
self-organization in ferro-electric smectic liquid crystals composed of bent-core molecules.

Computational Nanotechnology:

Dna based nanotechnolgy
DNA self-assembly on the surface
Transport of water and other organic liquid inside nanotube
Studying the behavior of nanotube bundles at very high pressure

Computational Biology:

DNA-dendrimer complexation
DNA-histone interaction
ssDNA conformation

More details can be found in the individual project page

Interests

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