Molecular models need to be tested: the case of a solar flares discoidal HDL model.
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.
Shih
Amy Y
AY
Sligar
Stephen G
SG
Schulten
Klaus
K
D003198:Computer Simulation; D008074:Lipoproteins / Q000737:chemistry* / Q000648:ultrastructure*; D008956:Models, Chemical; D008958:Models, Molecular; D011487:Protein Conformation; D019445:Solar Activity
D008074:Lipoproteins; C034366:discoidal lipoproteins