Enhanced hydrophobicity of fluorinated lipid bilayer: a molecular dynamics study

The Journal of Physical Chemistry. B
Hiroaki SaitoMasuhiro Mikami

Abstract

A molecular dynamics simulation of a partially fluorinated phospholipid bilayer has been carried out to understand the effects of fluorination of the hydrophobic chains on the structure and water permeability across the membrane. Fluorocarbon chains typically have an all-trans conformation, showing a highly ordered structure in the membrane core compared to ordinary hydrocarbon chains. The free energy profiles of water across the bilayers were successfully estimated by a revised cavity insertion Widom method. The fluorinated bilayer showed a higher free energy barrier than an ordinary nonfluorinated lipid bilayer by about 1.2 kcal/mol, suggesting a lower water permeability of the fluorinated bilayer membrane. A cavity distribution analysis elucidated the reduced free volume in the fluorinated membrane due to the neatly packed chains, which should account for the higher free energy barrier.

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Citations

Oct 6, 2015·ACS Central Science·Hanxiang ZengZhibin Guan
Apr 18, 2016·Biochimica Et Biophysica Acta·Wataru Shinoda
Jun 19, 2018·Organic & Biomolecular Chemistry·Marie-Claude GagnonJean-François Paquin
Jul 28, 2016·Bioconjugate Chemistry·Mark E JohnsonZhibin Guan
Nov 16, 2011·The Journal of Physical Chemistry. B·Hiroaki Saito, Wataru Shinoda

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