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CHARMM-GUI Martini Maker for Coarse-Grained Simulations with the Martini Force Field

Qi, Y., Ingolfsson, H. I., Cheng, X., Lee, J., Marrink, S. J. & Im, W., Sep-2015, In : Journal of Chemical Theory and Computation. 11, 9, p. 4486-4494 9 p.

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  • CHARMM-GUI Martini Maker for Coarse-Grained Simulations with the Martini Force Field

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DOI

Coarse-grained simulations are widely used to study large biological systems. Nonetheless, building such simulation systems becomes nontrivial, especially when membranes with various lipid types are involved. Taking advantage of the frameworks in all-atom CHARMM-GUI modules, we have developed CHARMM-GUI Martini Maker for building solution, micelle, bilayer, and vesicle systems as well as systems with randomly distributed lipids using the Martini force field. Martini Maker supports 82 lipid types and different flavors of the Martini force field, including polar and nonpolar Martini, Dry Martini, and ElNeDyn (an elastic network model for proteins). The qualities of the systems generated by Martini Maker are validated by simulations of various examples involving proteins and lipids. We expect Martini Maker to be a useful tool for modeling large, complicated biomolecular systems in a user-friendly way.

Original languageEnglish
Pages (from-to)4486-4494
Number of pages9
JournalJournal of Chemical Theory and Computation
Volume11
Issue number9
Publication statusPublished - Sep-2015

    Keywords

  • MOLECULAR-DYNAMICS SIMULATIONS, MEMBRANE-PROTEINS, BUILDER, VESICLES, MICELLE, MODEL, LIPOSOMES, EXTENSION, INSERTION, BILAYERS

ID: 25086366