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Permeability of drugs and hormones through a lipid bilayer: insights from dual-resolution molecular dynamics

This paper reports the application of a novel multiscale approach to simulate membrane permeation. In particular, an efficient “coarse-grained” cell membrane model is combined with standard atomically-detailed permeant models. The paper also presents a new simple theory that is shown to be remarkably accurate in predicting the propensity of molecules to permeate membranes. The methodology developed is of significant relevance to the pharmaceutical industry as a potential tool for drug design. The work contributed to securing further funding from Unilever R&D Port Sunlight (M. Noro, Massimo.Noro@unilever.com) and from EPSRC (Postdoctoral Fellowship EP/G050708/1).