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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.

SUBMITTER: Shih AY

PROVIDER: S-EPMC2397337 | biostudies-literature | 2008 Jun

REPOSITORIES: biostudies-literature

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Molecular models need to be tested: the case of a solar flares discoidal HDL model.

Shih Amy Y AY Sligar Stephen G SG Schulten Klaus K

Biophysical journal 20080328 12

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 aqueo ...[more]

PMID: 18375520

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