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

Research output: Contribution to journalArticleScientificpeer-review


Original languageEnglish
Pages (from-to)4594-4600
Number of pages7
JournalJournal of Physical Chemistry Part B
Issue number13
Publication statusPublished - 2 Apr 2015
Publication typeA1 Journal article-refereed


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.

Publication forum classification

Field of science, Statistics Finland