Multiscale Dynamics of Enzyme Catalysis and Sec-Faciliated Protein Translocation

Nature exhibits dynamics that span extraordinary ranges of space and time. In some cases, these dynamical hierarchies are well separated, simplifying their understanding and description. But chemistry and biology are replete with examples of dynamically coupled scales. In this talk, we will discuss new simulation methods that enable the inclusion of nuclear quantum effects, such as zero point energy and tunneling, in the reaction dynamics of enzymes, as well as coarse-graining strategies to enable minute-timescale simulations of protein targeting to cell membranes.