Abstract
Computer simulations of model membranes give detailed information about the structure and dynamics of lipids. Although typical phospholipids have very slow flip-flop rates compared to molecular dynamics time scales of microseconds, flip-flop can be simulated by a combination of free energy calculations and kinetic information. Less polar lipids and sterols have flip-flop rates that are within direct reach of coarse-grained simulations with the Martini model. Flip-flop of phospholipids involves significant defects in membranes that are also relevant for other transport properties and the mechanism of membrane perturbing peptides. I will summarize the results of a substantial body of simulations in this area and highlight a number of current directions.
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