title: Oxidation of cholesterol does not alter significantly its uptake into high-density lipoprotein particles.
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.
authors.affiliation: †Department of Physics, Tampere University of Technology, P.O. Box 692, FI-33101 Tampere, Finland.
authors.forename: Topi
authors.initials: T
authors.lastname: Karilainen
authors.affiliation: ‡Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Flemingovo náměstı́ 2, 16610 Prague 6, Czech Republic.
authors.forename: Štěpán
authors.initials: Š
authors.lastname: Timr
authors.affiliation: †Department of Physics, Tampere University of Technology, P.O. Box 692, FI-33101 Tampere, Finland.|§MEMPHYS - Center for Biomembrane Physics, University of Southern Denmark, DK-5230, Odense, Denmark.
authors.forename: Ilpo
authors.initials: I
authors.lastname: Vattulainen
authors.affiliation: †Department of Physics, Tampere University of Technology, P.O. Box 692, FI-33101 Tampere, Finland.|‡Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Flemingovo náměstı́ 2, 16610 Prague 6, Czech Republic.
authors.forename: Pavel
authors.initials: P
authors.lastname: Jungwirth
mesh_terms: D002784:Cholesterol / Q000737:chemistry*; D007653:Ketocholesterols / Q000737:chemistry*; D008075:Lipoproteins, HDL / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D010084:Oxidation-Reduction; D012996:Solutions; D012997:Solvents / Q000737:chemistry; D014867:Water / Q000737:chemistry
chemical_list: D007653:Ketocholesterols; D008075:Lipoproteins, HDL; D012996:Solutions; D012997:Solvents; D014867:Water; D002784:Cholesterol; C003001:7-ketocholesterol