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Biophys. J. BioFAST: First Published March 28, 2008. doi:10.1529/biophysj.108.131581
© 2008 by the Biophysical Society.

A more recent version of this article appeared on June 15, 2008.
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BIOPHYSICAL LETTERS

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

Amy Y Shih 1, Stephen G. Sligar 1 and Klaus Schulten 2*

1 University of Illinois at Urbana-Champaign
2 University of Illinois 3143 Beckman Institute

* To whom correspondence should be addressed. E-mail: kschulte{at}ks.uiuc.edu.

Submitted on February 20, 2008
Revised on March 5, 2008
Accepted on 21 March 2008


  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 towards the aqueous solvent.

Key Words: apolipoprotein, discoidal HDL, lipoprotein, modelling, molecular dynamics, solar flares




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Copyright © 2008 by the Biophysical Society.