Squishy Matter in a Computer - A journey through computational molecular science

The development and availability of large-scale throughput computing and sophisticated algorithms which efficiently represent fundamental laws and forces between atoms have spurred the ability of researchers to represent substances on such platforms with their full atomic-level detail. This capability enables computations to work as a powerful, time-resolved microscope to examine processes in and phenomena exhibited by modern materials which complement and substantively enhance our understanding obtained from experiments. In this talk, I plan to introduce a few of these computational methods and illustrate them with examples from our research group including self assembly in supramolecular polymers, CO2 storage in porous materials, enzyme modelling, and environmentally benign solvents.