Analyzing mechanisms and microscopic reversibility of self-assembly

TL;DR

This paper uses computer simulations to analyze the mechanisms and reversibility of self-assembly in model systems, highlighting factors influencing efficiency and trapping, with implications for designing better self-assembling materials.

Contribution

It introduces a detailed simulation-based analysis of self-assembly mechanisms and compares different systems, emphasizing the role of microscopic reversibility and misbinding in assembly efficiency.

Findings

Rapid assembly mechanisms identified in model systems

Kinetic trapping linked to misbinding pathways

Minimal model illustrates trapping dynamics

Abstract

We use computer simulations to investigate self-assembly in a system of model chaperonin proteins, and in an Ising lattice gas. We discuss the mechanisms responsible for rapid and efficient assembly in these systems, and we use measurements of dynamical activity and assembly progress to compare their propensities for kinetic trapping. We use the analytic solution of a simple minimal model to illustrate the key features associated with such trapping, paying particular attention to the number of ways that particles can misbind. We discuss the relevance of our results for the design and control of self-assembly in general.