Computational studies of biomembrane systems: Theoretical considerations, simulation models, and applications

TL;DR

This paper reviews theoretical, simulation, and experimental approaches to understanding lipid bilayers and membrane proteins, highlighting models, phenomena like lipid rafts, and the challenges of coarse-grained simulations.

Contribution

It provides a comprehensive overview of modeling strategies for biomembranes, including continuum theory, generic models, and chemically specific coarse-grained simulations.

Findings

Different simulation models offer insights into membrane phenomena.

Coarse-grained models balance detail and computational efficiency.

Understanding membrane interactions aids in biological and material applications.

Abstract

This chapter summarizes several approaches combining theory, simulation and experiment that aim for a better understanding of phenomena in lipid bilayers and membrane protein systems, covering topics such as lipid rafts, membrane mediated interactions, attraction between transmembrane proteins, and aggregation in biomembranes leading to large superstructures such as the light harvesting complex of green plants. After a general overview of theoretical considerations and continuum theory of lipid membranes we introduce different options for simulations of biomembrane systems, addressing questions such as: What can be learned from generic models? When is it expedient to go beyond them? And what are the merits and challenges for systematic coarse graining and quasi-atomistic coarse grained models that ensure a certain chemical specificity?