la8b00372_si_001.pdf (1.18 MB)
Molecular Dynamics Modeling of Methylene Blue−DOPC Lipid Bilayer Interactions
journal contribution
posted on 2018-03-19, 00:00 authored by Nazar Ileri Ercan, Pieter Stroeve, Joseph W. Tringe, Roland FallerWe
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.