Cholesterol-induced condensing and disordering effects on a rigid catanionic bilayer: a molecular dynamics study

Langmuir : the ACS Journal of Surfaces and Colloids
An-Tsung Kuo, Chien-Hsiang Chang

Abstract

Molecular dynamics simulation is applied to investigate the bilayer properties of a novel catanionic vesicle composed of an ion pair amphiphile, hexadecyltrimethylammonium-dodecylsulfate (HTMA-DS), with cholesterol. Structural properties, such as molecular organization, orientation, and conformation, were analyzed from the resulting trajectory. Simulation results showed that cholesterol could induce both condensing and disordering effects on the rigid HTMA-DS bilayer. The condensing effect of cholesterol was ascribed to the maximizing contact between cholesterol ring and the neighboring hydrocarbon chains. Thus, the inserted cholesterol ring restrained the neighboring hydrocarbon chain segments from motion and increased the order of the neighboring hydrocarbon chains. However, the presence of cholesterol would increase the distance between head groups of HTMA-DS and induce a shift of DS(-) head groups toward the inside of the bilayer. This led to the protrusion of the HTMA(+) head groups and conformational disorder in the front segments of HTMA(+) hydrocarbon chains. In addition, the cholesterol-induced void in the hydrophobic core of the HTMA-DS bilayer increased the motion freedom of the terminal segments of the hydrocarbon c...Continue Reading

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Citations

Dec 3, 2014·Chemistry and Physics of Lipids·Tomasz Róg, Ilpo Vattulainen
Apr 19, 2016·Journal of Oleo Science·An-Tsung Kuo, Chien-Hsiang Chang
Jan 23, 2017·The Journal of Chemical Physics·Fong-Yin Huang, Chi-Cheng Chiu
Oct 13, 2017·Journal of Oleo Science·Wei-Han ChangYu-Min Yang
Feb 6, 2021·Langmuir : the ACS Journal of Surfaces and Colloids·Martina HavlíkováFilip Mravec
Feb 27, 2015·The Journal of Physical Chemistry. B·Pritam GuhaAmiya Kumar Panda
Nov 7, 2019·Langmuir : the ACS Journal of Surfaces and Colloids·Manas BaraiAmiya Kumar Panda

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