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arXiv · 2407.14440

Coarse-graining bistability with the Martini force field

Alexander D. Muratov·Vladik A. Avetisov
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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.

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Alexander D. Muratov, Vladik A. Avetisov. 2024-12-17. Coarse-graining bistability with the Martini force field. https://doi.org/10.1063/5.0246426

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