Self-assembly of polyhedral shells: A molecular dynamics study

TL;DR

This study uses molecular dynamics simulations with simplified models to explore how protein components self-assemble into polyhedral shells, revealing mechanisms behind virus capsid formation.

Contribution

It introduces a computational approach to study the universal aspects of self-assembly in virus-like structures using low-resolution models.

Findings

Demonstrated spontaneous self-assembly into polyhedral shells

Compared reversible and irreversible assembly pathways

Provided insights into shape influence on assembly dynamics

Abstract

The use of reduced models for investigating the self-assembly dynamics underlying protein shell formation in spherical viruses is described. The spontaneous self-assembly of these polyhedral, supramolecular structures, in which icosahedral symmetry is a conspicuous feature, is a phenomenon whose dynamics remain unexplored; studying the growth process by means of computer simulation provides access to the mechanisms underlying assembly. In order to capture the more universal aspects of self-assembly, namely the manner in which component shapes influence structure and assembly pathway, in this exploratory study low-resolution approximations are used to represent the basic protein building blocks. Alternative approaches involving both irreversible and reversible assembly are discussed, models based on both schemes are introduced, and examples of the resulting behavior described.