A tutorial for mesoscale computer simulations of lipid membranes: tether pulling, tubulation and fluctuation

TL;DR

This tutorial introduces non-experts to mesoscale computer simulations of lipid membranes, covering modeling approaches, development guidance, and practical tutorials on tether pulling, tubulation, and fluctuations.

Contribution

It provides a comprehensive, accessible guide with ready-to-run tutorials for applying coarse-grained membrane simulations in biophysics.

Findings

Demonstrates simulation of tether pulling, tubulation, and fluctuations.

Compares three membrane models in terms of scope and resource needs.

Provides a repository with practical tutorials for newcomers.

Abstract

Lipid membranes and membrane deformations are a long-standing area of research in soft matter and biophysics. Computer simulations have complemented analytical and experimental approaches as one of the pillars in the field. However, setting up and using membrane simulations can come with barriers due to the multidisciplinary effort involved and the vast choice of existing simulations models. In this review, we introduce the non-expert reader to coarse-grained membrane simulations (CGMS) at the mesoscale. Firstly, we give a concise overview of the modelling approaches to study fluid membranes, together with guidance to more specialized references. Secondly, we provide a conceptual guide on how to develop CGMS. Lastly, we construct a hands-on tutorial on how to apply CGMS, by providing a pedagogical examination of tether pulling, tubulation and fluctuations with three different membrane models, and discussing them in terms of their scope and how resource-intensive they are. To ease the reader's venture into the field, we provide a repository with ready-to-run tutorials.