MD simulations suggest important surface differences between reconstituted and circulating spherical HDL.

摘要: Since spheroidal HDL particles (sHDL) are highly dynamic, molecular dynamics (MD) simulations useful for obtaining structural models. Here we use MD to simulate sHDL with stoichiometries of reconstituted and circulating particles. The hydrophobic effect during rapidly remodels discoidal containing mixed lipids a cholesteryl ester/triglyceride (CE/TG) core. We compare the results previously characterized two or three apoA-I created in absence phospholipid transfer protein (PLTP) human without apoA-II. find that compared same number per particle contain approximately equal volumes core lipid but significantly less surface monolayers. conclude vitro kinetically trapped excess than ideal models In circulation, via PLTP decreases ratio apolipoprotein all Further, adapt changes area by condensation common conformational motifs. These represent an important step toward resolving complicated issue stoichiometry HDL.