Статья

The MARTINI Force Field: Coarse Grained Model for Biomolecular Simulations

‪Siewert J. MarrinkGroningen 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, CanadaHerre Jelger RisseladaGroningen 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, CanadaS. YefimovGroningen 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, CanadaD. Peter TielemanGroningen 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, CanadaAlex H. de VriesGroningen 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

2007en

ABI

Аннотация

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.

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Идентификаторы

DOI: 10.1021/jp071097f

Цитирования и источники

Цитирований: 3Использованных источников: 0

Показатели — AkademScholar