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    Systematic Coarse-graining of a Multicomponent Lipid Bilayer
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    Center for Biophysical Modeling and Simulation and Department of Chemistry, University of Utah, Salt Lake City, Utah 84112-0850
    * Author to whom correspondence should be addressed. E-mail: [email protected]
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    The Journal of Physical Chemistry B

    Cite this: J. Phys. Chem. B 2009, 113, 5, 1501–1510
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    https://doi.org/10.1021/jp809604k
    Published January 12, 2009
    Copyright © 2009 American Chemical Society
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    Abstract

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    A solvent-free coarse-grained model for a 1:1 mixed dioleoylphosphatidylcholine (DOPC) and a dioleoylphospatidylethanolamine (DOPE) bilayer is developed using the multiscale coarse-graining (MS-CG) approach. B-spline basis functions are implemented instead of the original cubic spline basis functions in the MS-CG method. The new B-spline basis functions are able to dramatically reduce memory requirements and increase computational efficiency of the MS-CG calculation. Various structural properties from the CG simulations are compared with their corresponding all-atom counterpart in order to validate the CG model. The resulting CG structural properties agree well with atomistic results, which shows that the MS-CG force field can reasonably approximate the many-body potential of mean force in the coarse-grained coordinates. Fast lipid lateral diffusion in the CG simulations, as a result of smoother free energy landscape, makes the study of phase behavior of the binary mixture possible. Small clusters of distinct lipid composition are identified by analyzing the DOPC/DOPE lipid lateral distribution, indicating a nonuniform distribution for the mixed bilayer. The results of lipid phase behavior are compared to experimental results, and connections between the experimental and simulation conclusions are discussed.

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    The Journal of Physical Chemistry B

    Cite this: J. Phys. Chem. B 2009, 113, 5, 1501–1510
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    https://doi.org/10.1021/jp809604k
    Published January 12, 2009
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