Coarse-graining bistability with the Martini force field

An increasing interest in molecular structures whose long-term dynamics resemble those of bistable mechanical systems promotes the search of possible candidates that may operate as two-state switching units. Of particular interest are the systems that are capable to exhibit such bistable effects as spontaneous vibrations, stochastic resonance, and spontaneous synchronization. Previously, in all-atom molecular dynamics simulations, it has been demonstrated that short pyridine–furan springs show these bistable phenomena. In this article, we introduce a coarse-grained model of such springs and investigate the possibility to observe the bistability effects, such as spontaneous vibrations. Our findings allow the studies of short pyridine–furan springs at large time and length scales and open field for further computational research of large bistable systems.