Drug-Lipid Membrane Interaction Mechanisms Revealed Through Molecular Simulations

Traditionally it has been assumed that drugs interact with membranes via specific binding with membrane proteins. This view has recently been questioned as more and more data support the perspective that membrane-mediated drug-protein interactions are also important, and some drugs interact directly with lipids too. Meanwhile unraveling the mechanisms of drug-induced effects on membranes is exceptionally difficult since the related phenomena take place over molecular scales in nanoseconds. In this review, we discuss how molecular simulations can be exploited to provide insight into these issues. In particular we discuss recent breakthroughs in this field and show the added value given by simulations in studies of drug-membrane interactions.