The unusual suspects: Short stories about coarse-grained MD on small molecules
Petteri Vainikka
Lund University, Sweden
Conventional wisdom and chemical intuition suggest that producing semi-phenomenological, coarse-grained models of small molecules is a fool's errand. In my talk I present two examples of such errands: Coarse-graining artificial (Feringa-type) molecular motors and deep eutectic solvents. Physically meaningful simulations of molecular motors require electronic degrees of freedom. Deep eutectic solvents, in turn, are often understood through intricate hydrogen-bonding networks, suggesting a need for at least explicit polarizability. Yet, coarse-grained models of both systems have yielded physicochemical insights and enabled predictions of their behavior, which has later been experimentally verified. Together we will find out how this is possible, and why - at times - less can be more.
