On the Origins of Life - Modelling the Initial Stages of Complex Coacervate Droplet Formation

Abstract

Coacervate droplets are considered a plausible model for protocells due to their spontaneous formation and ability to compartmentalize macromolecules such as nucleic acid and peptides. Although experimental studies have observed and synthesized coacervates under different laboratory conditions, little is known about their structure. Here we present atomistic molecular dynamic simulations of the interactions between water and oppositely charged proteins that cluster together in a salt-dependent process. Observing such liquid-liquid phase separation on an atomic level would serve as a model for the initial stages of complex coacervate formation. Molecular Dynamics was used to compute diagnostics of the structure at different NaCl concentrations. Limitation of this study are the time constraint and cell size. Modelling coacervate formation is not only important to the origins of life research, but it would also deepen our understanding of membraneless organelles, their role in diseases, and many other fields such as material sciences.