Development of a coarse-grained α-chitin model on the basis of MARTINI forcefield

Abstract

At nanoscale, atomistic simulation is widely used for investigating crystalline chitin fibers, the structural component for many biological materials. However, the longitudinal dimension of naturally occurring chitin fibers exceeds hundreds of nanometer, beyond the investigation range of all-atom simulation due to the limitation of computational power. Under this context, coarse-grained simulation is a useful alternative that facilitates the investigation of a large system. We develop a coarse-grained model for describing the structural and mechanical properties of α-chitin. The developed coarse-grained model can reasonably predict these properties. Moreover, this model is consistent with existing coarse-grained force fields for proteins. The present model of α-chitin possesses good potential and applicability in the investigation of natural chitin-based materials at the length scale of several hundred nanometers.