title: How Well Does BODIPY-Cholesteryl Ester Mimic Unlabeled Cholesteryl Esters in High Density Lipoprotein Particles?
abstract: We compare the behavior of unlabeled and BODIPY-labeled cholesteryl ester (CE) in high density lipoprotein by atomistic molecular dynamics simulations. We find through replica exchange umbrella sampling and unbiased molecular dynamics simulations that BODIPY labeling has no significant effect on the partitioning of CE between HDL and the water phase. However, BODIPY-CE was observed to diffuse more slowly and locate itself closer to the HDL-water interface than CE due to the BODIPY probe that is constrained to the surface region, and because the CE body in BODIPY-CE prefers to align itself away from the HDL surface. The implications as to the suitability of BODIPY to explore lipoprotein properties are discussed.
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: Department of Physics, Tampere University of Technology , P.O. Box 692, FI-33101 Tampere, Finland.
authors.forename: Timo
authors.initials: T
authors.lastname: Vuorela
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 , Odense, Denmark.|Department of Physics, University of Helsinki , P.O. Box 43, FI-00014 Helsinki, Finland.
authors.forename: Ilpo
authors.initials: I
authors.lastname: Vattulainen
mesh_terms: D001896:Boron Compounds / Q000737:chemistry*; D002788:Cholesterol Esters / Q000737:chemistry*; D008075:Lipoproteins, HDL / Q000737:chemistry*; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation
chemical_list: C095489:4,4-difluoro-4-bora-3a,4a-diaza-s-indacene; D001896:Boron Compounds; D002788:Cholesterol Esters; D008075:Lipoproteins, HDL