title: Molecular models need to be tested: the case of a solar flares discoidal HDL model.
abstract: In the absence of atomic structures of high-density lipoproteins in their lipid-bound states, many molecular models have been produced based on experimental data. Using molecular dynamics, we show that a recently proposed "solar-flares" model of discoidal high-density lipoprotein is implausible. Our simulations show a collapse of the protruding solar-flare loops and a notable protein rearrangement due to an energetically unfavorable orientation of the hydrophobic protein surface toward the aqueous solvent.
authors: Amy Y
authors: AY
authors: Shih
authors: Stephen G
authors: SG
authors: Sligar
authors: Klaus
authors: K
authors: Schulten
mesh_terms: D003198:Computer Simulation; D008074:Lipoproteins / Q000737:chemistry* / Q000648:ultrastructure*; D008956:Models, Chemical; D008958:Models, Molecular; D011487:Protein Conformation; D019445:Solar Activity
chemical_list: D008074:Lipoproteins; C034366:discoidal lipoproteins