Location: Easton Hub Auditorium
Abstract: Computations, as the emerging third pillar of science, are the tools that we often turn to bring explanations into apparently unusual or abnormal scientific observations that do not fit into known theoretical explanations. With ever-growing advances in the modeling, sampling, and analysis techniques, computations hold a bright future in all scientific disciplines. In this talk, I will discuss my most recent computational work on two very different systems, one of which is obviously complex, involving in the liquid-like phase separation of intrinsically disordered proteins (IDPs). For this “explicitly” complicated self-assembly, I will present the extent that simulations could help unravel intricate interactions mediating a liquid-like phase separation of IDPs, especially when experiments have a limited capability to do that. The other system that I will discuss is pure water, which is what seems to be pure and “simple” but it is fascinatingly sophisticated and complicated as I will show. In this ongoing work, we unambiguously show that there is not just one but two critical points in water by using a model of water that is generally considered to be the best classical model. The second critical point for real water is still hypothetical as it is located in deeply supercooled water. It is an active area of research for experiments; findings from simulations are helping to push the limits of available technology.