Research Projects

Viruses are a constant threat to human civilization. Building on our expertise in biomolecular simulation, we plan to study the molecular mechanisms of the process of virus infection which include the binding of the receptor to the host cell followed by the fusion of the viral membrane into the host cell. 

Recently, membrane DNA channels have been proposed to mimic the function of membrane remodelling proteins. One of the major research interests in our group is to understand the basic nature of the lipid-DNA interaction and unravel the mechanism of membrane spanning DNA channels 

DNA has emerged as a construction material to create custom shape nanostructures. Using the coarse-grain and all-atom MD simulations, our lab aims to study the thermodynamic and mechanical properties of functional DNA nanostructures and enable their usage for next generations devices. 

Proteins form channels in the lipid bilayer membrane to facilitate the permeation of water and ions. These nanopores have been used for single molecules DNA and peptide sequencing. In this thrust area, the goal of our group is to use molecular simulation to improve the design of nanopores and understand the molecular mechanism of water and ion transport. 

Life begins with membrane-based cellular compartmentalization. Using multiscale modeling and computational tools, we study the structure and dynamics of polymer and biological lipid bilayer membranes. We investigate the physical properties of the block-copolymer membrane to enable their usage in cellular drug delivery. 

After the discovery of graphene in 2004, the synthesis of MXenes in 2011 was the next breakthrough in the area of 2D materials that hold promise for the future of the semiconductor and photovoltaics industries. Combining the ab-initio calculation with the classical MD simulation method, we plan to explore their electrical and mechanical properties and their interactions with biomolecules.