Molecular Dynamics Modeling of Methylene Blue-DOPC Lipid Bilayer Interactions.

We present a coarse-grained MARTINI model for methylene blue (MB) and investigate the interactions of MB with dioleylphosphatidylcholine (DOPC) lipid bilayers by molecular dynamics simulations. Our results show that the charge state of MB and the oxidation degree of the DOPC bilayer play critical roles on membrane properties. Oxidation of the DOPC bilayer significantly increases permeability of water and MB molecules, irrespective of the charge state of MB. The most significant changes in membrane properties are obtained for peroxidized lipid bilayers in the presence of cationic MB, with ∼11% increase in the membrane area per lipid head group and ∼7 and 44% reduction in membrane thickness and lateral diffusivity, respectively.