Liquid-Liquid Phase Separation (LLPS) is a spontaneous intracellular process that is exhibited by several proteins and RNAs. Recent investigations show that LLPS is responsible for mediating a multitude of cellular functions by the formation of membraneless protein droplets or condensates. In this project, our aim is to understand the thermodynamic changes associated with the process and to understand the underlying driving forces. A special focus is on the role of water, which is an inherent part of most, if not all, biological processes.

It is known that water plays a crucial role in almost all biological processes. However, the exact nature of this mediation remains poorly understood. How do proteins interact with water at a molecular level? What effect does water have on biological reaction coordinates? What is the mechanism of the protein-water coupling? We address these issues in this project using all atom molecular dynamics simulations and statistical mechanical analyses.

Insulin can exist in multiple oligomeric forms like monomer (biologically active), dimer (biological intermediate), and hexamer (thermodynamically stable).  In this project we seek the answers to the following questions: What makes the hexamer so robust? How does it dissociate in lower oligomers? How does insulin dimer dissociate to form the monomers? And, most importantly how does water influence these processes?

The phase behavior of water is extremely complicated, particularly at lower temperatures (below 273 K). This region in the phase diagram of water is characterized by a multitude of crystalline, supercooled liquid, and amorphous solid phases, transitions among which have interested researchers for a long time. We aim at understanding the phase transitions in water at low temperatures, induced by pressure. We also aim at understanding the interfacial behaviors, such as for ice 1h - water interface. We probe the hydrogen bond properties and their structural and orientatonal manifestations with atomistic details.

We model the dynamics of an epidemic and its effects on the population and herd immunity. Currently, we are studying the effect of distributions of susceptibility and infectivity and long-range migration on the spatio-temporal evolution of an epidemic and the origin of multiple infection waves. We develop master equations including all these factors and solve them using Kinetic Monte Carlo Cellular Automata simulations and propagation technique.