Toy amphiphiles on the computer: What can we learn from generic models?

TL;DR

This review discusses generic coarse-grained models for amphiphilic molecules, highlighting their ability to reveal universal properties of self-assembling nanostructures and bilayer membranes through multiscale simulations and comparison with continuum models.

Contribution

It provides a comprehensive overview of generic models for amphiphiles and demonstrates their application in understanding nanostructures and membrane phases, emphasizing multiscale modeling approaches.

Findings

Generic models reveal universal properties of amphiphilic assemblies.

Multiscale modeling bridges particle and continuum descriptions.

Simulations assist in interpreting experimental data.

Abstract

Generic coarse-grained models are designed such that they are (i) simple and (ii) computationally efficient. They do not aim at representing particular materials, but classes of materials, hence they can offer insight into universal properties of these classes. Here we review generic models for amphiphilic molecules and discuss applications in studies of self-assembling nanostructures and the local structure of bilayer membranes, i.e. their phases and their interactions with nanosized inclusions. Special attention is given to the comparison of simulations with elastic continuum models, which are, in some sense, generic models on a higher coarse-graining level. In many cases, it is possible to bridge quantitatively between generic particle models and continuum models, hence multiscale modeling works on principle. On the other side, generic simulations can help to interpret experiments by providing information that is not accessible otherwise.