Molecular simulation is a powerful tool for studying self-assembly, as it can provide unprecedented access into a range of physical properties at the intra-, inter- and supra-molecular scales. The self-assembly of biological molecules, a ubiquitous process in nature, typically involves a complex interplay of physical interactions that can prove extremely challenging to investigate with traditional experimental techniques alone. In recent years, it has become increasingly clear that computer simulation can be uniquely useful as an additional methodology that can guide and interpret experimental results, predict a range of inaccessible properties, as well as inform and inspire new lines of experimental investigation. This review specifically focuses on the application of the molecular dynamics method to the investigation of self-assembly processes involving lipids, peptides and proteins. Significant achievements, outstanding issues, and future prospects are summarized and discussed.
Orsi, M. (2018). Molecular simulation of self-assembly. In H. Azevedo, & R. da Silva (Eds.), Self-Assembling Biomaterials, 305-318. Elsevier