Membrane pore formation in atomistic and coarse-grained simulations

摘要: Biological cells and their organelles are protected by ultra thin membranes. These membranes accomplish a broad variety of important tasks like separating the cell content from outer environment, they site for cell-cell interactions many enzymatic reactions, control in- efflux metabolites. For certain physiological functions e.g. in fusion also number biotechnological applications gene transfection membrane integrity needs to be compromised allow instance exchange polar molecules across barrier. Mechanisms enabling transport involve proteins that form specific pores or act as transporters, but so-called lipid induced external fields, stress, peptides. Recent progress simulation field enabled closely mimic pore formation supposed occur vivo vitro. Here, we review different simulation-based approaches study with focus on properties such size energetics, poration mechanisms based application charge imbalances, surface tension, small molecules, peptides, lipids. This article is part Special Issue entitled: Biosimulations edited Ilpo Vattulainen Tomasz Rog.