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Despite the importance of lipid/protein interactions in the folding, assembly, stability, and function of membrane proteins, information at an atomic level on how such proteins interact with the lipids that surround them remains sparse. The dynamics and flexible nature of the protein/bilayer interaction make it difficult to study, for example, by crystallographic means. However, based on recent progress in molecular simulations of membranes it is possible to address this problem computationally. This communication reports one of the first attempts to use multiple ns molecular simulations to establish a qualitative picture of the intermolecular interactions between the lipids of a bilayer and two topologically different membrane proteins for which a high resolution (2 A or better) X-ray structure is available.

Original publication




Journal article


J Am Chem Soc

Publication Date





14966 - 14967


Bacterial Outer Membrane Proteins, Bacterial Proteins, Computer Simulation, Dimyristoylphosphatidylcholine, Lipid Bilayers, Models, Molecular, Phosphatidylcholines, Potassium Channels, Water