Crosslinked biopolymer bundles: crosslink reversibility leads to cooperative binding/unbinding phenomena

TL;DR

This paper investigates how reversible crosslinks in biopolymer bundles cause cooperative binding and unbinding phenomena, revealing first-order transitions and interface formation under bending deformation through simulations and analytical models.

Contribution

It introduces a combined simulation and analytical approach to understand how crosslink reversibility leads to cooperative binding/unbinding in biopolymer bundles.

Findings

First-order transition from tightly coupled to nearly independent filaments with increasing bending

Formation of interfaces between low and high crosslink density regions

Soft crosslinks lead to sequential unbinding and smooth density decrease

Abstract

We consider a biopolymer bundle consisting of filaments that are crosslinked together. The crosslinks are reversible: they can dynamically bind and unbind adjacent filament pairs as controlled by a binding enthalpy. The bundle is subjected to a bending deformation and the corresponding distribution of crosslinks is measured. For a bundle consisting of two filaments, upon increasing the bending amplitude, a first-order transition is observed. The transition is from a state where the filaments are tightly coupled by many bound crosslinks, to a state of nearly independent filaments with only a few bound crosslinks. For a bundle consisting of more than two filaments, a series of first-order transitions is observed. The transitions are connected with the formation of an interface between regions of low and high crosslink densities. Combining umbrella sampling Monte Carlo simulations with analytical calculations, we present a detailed picture of how the competition between crosslink shearing and filament stretching drives the transitions. We also find that, when the crosslinks become soft, collective behavior is not observed: the crosslinks then unbind one after the other leading to a smooth decrease of the average crosslink density.