Coarse-graining bistability with the Martini force field

TL;DR

This paper introduces a coarse-grained model of pyridine-furan springs to enable large-scale simulations of bistable phenomena like vibrations and synchronization, facilitating the study of complex bistable systems.

Contribution

The paper presents a novel coarse-grained modeling approach for pyridine-furan springs, capturing bistability effects previously observed only in all-atom simulations.

Findings

Successful coarse-grained model reproduces bistable behaviors

Enables large-scale, long-time simulations of bistable systems

Facilitates future computational studies of complex bistable structures

Abstract

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.