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The MARTINI Force Field:  Coarse Grained Model for Biomolecular Simulations

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Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Phys. Chem. B 2007, 111, 27, 7812-7824
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    The MARTINI Force Field:  Coarse Grained Model for Biomolecular Simulations
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    Groningen Biomolecular Sciences and Biotechnology Institute & Zernike Institute for Advanced Materials, Department of Biophysical Chemistry, University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands, Zernike Institute for Advanced Materials, Department of Applied Physics, University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands, and Department of Biological Sciences, University of Calgary, 2500 University Drive NW, Calgary AB T2N 1N4, Canada
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    The Journal of Physical Chemistry B

    Cite this: J. Phys. Chem. B 2007, 111, 27, 7812–7824
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    https://doi.org/10.1021/jp071097f
    Published June 15, 2007
    Copyright © 2007 American Chemical Society
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    Abstract

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    We present an improved and extended version of our coarse grained lipid model. The new version, coined the MARTINI force field, is parametrized in a systematic way, based on the reproduction of partitioning free energies between polar and apolar phases of a large number of chemical compounds. To reproduce the free energies of these chemical building blocks, the number of possible interaction levels of the coarse-grained sites has increased compared to those of the previous model. Application of the new model to lipid bilayers shows an improved behavior in terms of the stress profile across the bilayer and the tendency to form pores. An extension of the force field now also allows the simulation of planar (ring) compounds, including sterols. Application to a bilayer/cholesterol system at various concentrations shows the typical cholesterol condensation effect similar to that observed in all atom representations.

    Copyright © 2007 American Chemical Society

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     Corresponding author. E-mail:  [email protected].

    †

     Groningen Biomolecular Sciences and Biotechnology Institute & Zernike Institute for Advanced Materials, Department of Biophysical Chemistry, University of Groningen.

    ‡

     Zernike Institute for Advanced Materials, Department of Applied Physics, University of Groningen.

    §

     Department of Biological Sciences, University of Calgary.

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    Cite this: J. Phys. Chem. B 2007, 111, 27, 7812–7824
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    https://doi.org/10.1021/jp071097f
    Published June 15, 2007
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