Oxidation of cholesterol does not alter significantly its uptake into high-density lipoprotein particles

The Journal of Physical Chemistry. B
Topi KarilainenPavel Jungwirth

Abstract

Using replica exchange umbrella sampling we calculated free energy profiles for uptake of cholesterol and one of its oxysterols (7-ketocholesterol) from an aqueous solution into a high-density lipoprotein particle. These atomistic molecular dynamics simulations show that both sterols are readily taken up from the aqueous solution with comparable free energy minima at the surface of the particle of -17 kcal/mol for cholesterol and -14 kcal/mol for 7-ketocholesterol. Moreover, given its preferred position at the particle surface, 7-ketocholesterol is expected to be able to participate directly in biological signaling processes.

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Citations

Dec 5, 2015·The Journal of Physical Chemistry. B·Topi KarilainenIlpo Vattulainen
Mar 10, 2016·Chemistry and Physics of Lipids·Waldemar KuligIlpo Vattulainen

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