Executive Summary : | The proposal aims to design bio-inspired functional polymeric compartments using computational methods for applications like microfluidic-based devices, biosensors, and bioreactors. This will be achieved through a combination of atomistic molecular simulations, advanced sampling methods, free energy calculations, coarse-graining, statistical mechanics, and solvation thermodynamics. The goal is to obtain a fundamental molecular-level understanding of the thermodynamic forces governing these systems and use these insights to develop large-scale computational models. The proposal is motivated by advances in nanoscience and nanotechnology, which have led to the development of soft nanoscale chemical environments using stimuli-responsive polymers. These environments are similar to membraneless bio-polymeric condensates in living cells, which perform biochemical processes such as reactions, sequestration, and transportation. The nano-confining nature of these systems alters the chemical nature and behavior of the enclosed molecules, which can be exploited for modulating reaction rates, sequestration, and protection of components from inhibitors. The proposal aims to study the synergistic connection between biological condensates and functional synthetic nano-environments, which can be used for the development of bio-inspired nano-devices and understanding the functioning of the cell. Challenges will be addressed, including how the function and structure of these condensates depend on the local environment, how interactions at different length scales are interlinked, and the influence of external physical and chemical stimuli on their behavior. |