Molecular-Scale Simulation of Wetting of Actin Filaments by Protein Droplets

Abstract

Liquid phase-separating proteins can form condensates that play an important role in spatial and temporal organization of biological cells. The understanding of the mechanisms that lead to the formation of protein condensates and their interactions with other biomolecules may lead to processing routes for soft materials with tailored geometry and function. Fused in sarcoma (FUS) is an example of a nuclear protein that forms stable complexes, and recent studies have highlighted its ability to wet actin filaments and bundle them into networks. We perform coarse-grained molecular dynamics simulations to investigate the wetting and spreading of FUS droplets on actin filaments. We employ the Martini model and rescale the protein–protein and protein–actin interactions to tune the interfacial and wetting properties of FUS droplets. By measuring the molecular displacements in the three-phase region, we are able to relate contact angle, contact line velocity, and contact line friction in terms of a linear approximation of molecular kinetic theory. The results show that the rescaled Martini model can be used to study the molecular mechanisms of dynamic wetting at the nanoscale and to obtain quantitative predictions of the contact line friction and contact angles during dynamic wetting.