Computer Simulation of Self-Assembling Macromolecules

Giacomo Fiorin, Michael L. Klein, Russell DeVane, Wataru Shinoda

Adv. Polym. Sci. 262, 93-107 (2013).

Amphiphilic polymers have the ability to self-assemble into supramolecular structures of great complexity and utility. Nowadays, molecular dynamics simulations can be employed to investigate the self-assembly of modestly sized natural and synthetic macromolecules into structures, such as micelles, worms (cylindrical micelles), or vesicles composed of membrane bilayers organized as single or multilamellar structures. This article presents a perspective on the use of large-scale computer simulation studies that have been used to understand the formation of such structures and their interaction with nanoscale solutes. Advances in this domain of research have been possible due to relentless progress in computer power plus the development of so-called coarse-grained intermolecular interaction models that encode the basic architecture of the amphiphilic macromolecules of interest.