TCB Publications - Abstract

Amy Y. Shih, Stephen G. Sligar, and Klaus Schulten. Molecular models need to be tested: the case of a solar flares discoidal HDL model. Biophysical Journal, 94:L87-L89, 2008. (PMC: 2397337)

SHIH2008A 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 flare'' 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 towards the aqueous solvent.

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