Computational Studies of Biomembrane Systems : Theoretical Considerations, Simulation Models, and Applications
2014, Deserno, Markus, Kremer, Kurt, Paulsen, Harald, Peter, Christine, Schmid, Friederike
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 lightharvesting 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?