Molecular level detailing on Homeovisocus adaptation of "Extremophiles"

one.png
two.png

Extrema of pressure

Extrema of temperature

four.PNG

Life do exist in extreme niches of earths biosphere and over the years its a growing area of research to unfold the nature hidden mystery of these species.

                            Jump translational dynamics of supercooled water
 
Some experiments have witnessed gradual decoupling of viscosity from the translational self-diffusion of supercooled water with decreasing temperature. This indicates the breakdown of the Stokes-Einstein (SE) equation in supercooled water. While some theoretical and computer simulation studies indicated the jump translation of the molecules as a probable origin of the above decoupling, direct quantitative evidence is still lacking. Through a molecular dynamics (MD) simulation study, along with careful consideration of translational jump motion, we have found the most definite proof of increasing relevance of translational jump diffusion in the above decoupling phenomena. By separating the jump-only diffusion contribution from the overall diffusion of the water, we obtain the residual diffusion coefficient, which remains strongly coupled to the viscosity of the medium at the supercooled regime. These new findings can help to elucidate many experimental studies featuring molecular transport properties, where strong diffusion-viscosity decoupling is present.
 

Screenshot (33).png

                  Understanding the dynamic heterogeneity of raft membrane 

Lipid rafts are nanoscopic domains of size ~10-100 nm enriched in saturated lipids having high melting point. These are assumed to be local reaction centers for protein clustering and activations. The raft structure is also thought to result in anomalous non-Brownian type diffusion of membrane proteins and lipids. The depiction of the spatio-temporal features of lipid raft domains is therefore key to understand the structure-function relationship of cell membrane. While experiments using different microscopic techniques are continuously contributing to the understanding of how lipids diffuse laterally across various nanodomains (raft) in microsecond to millisecond timescale, simulation (all atom or CG) studies does not contribute significantly except a very few reports.
 

Capture.PNG

Modeled raft system 

five.PNG
six.png

              Discotic liquid crystal on the water-vapour interface

We simulate discotic liquid crystal molecules on the water-vapour interface and study various physical properties. These works are done in a close collaboration with experimental work. We predict properties, such as e surface pressure (π) - area per molecule isotherms, orientation of molecules, and their strength of hydrogen bonding. Understanding the intermolecular interactions governing self-assembly is important to engineer molecular packing that controls the charge transport in discotic liquid crystal-based organic electronics

Presentation1.jpg
ddd.png
download.png

                       Molecular Dynamics Simulation Group
                     
We try to think like a molecule