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Martini 3: a general purpose force field for coarse-grained molecular dynamics

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DOI

  • Paulo C.T. Souza, Groningen Biomolecular Sciences and Biotechnology Institute and Zernike Institute for Advanced Materials, University of Groningen, Groningen, Université de Lyon, CNRS UMR 5086, Holland
  • Riccardo Alessandri, Groningen Biomolecular Sciences and Biotechnology Institute and Zernike Institute for Advanced Materials, University of Groningen, Groningen, Holland
  • Jonathan Barnoud, Groningen Biomolecular Sciences and Biotechnology Institute and Zernike Institute for Advanced Materials, University of Groningen, Groningen, University of Bristol
  • ,
  • Sebastian Thallmair, Groningen Biomolecular Sciences and Biotechnology Institute and Zernike Institute for Advanced Materials, University of Groningen, Groningen, Frankfurt Institute for Advanced Studies
  • ,
  • Ignacio Faustino, Groningen Biomolecular Sciences and Biotechnology Institute and Zernike Institute for Advanced Materials, University of Groningen, Groningen
  • ,
  • Fabian Grünewald, Groningen Biomolecular Sciences and Biotechnology Institute and Zernike Institute for Advanced Materials, University of Groningen, Groningen
  • ,
  • Ilias Patmanidis, Groningen Biomolecular Sciences and Biotechnology Institute and Zernike Institute for Advanced Materials, University of Groningen, Groningen
  • ,
  • Haleh Abdizadeh, Groningen Biomolecular Sciences and Biotechnology Institute and Zernike Institute for Advanced Materials, University of Groningen, Groningen
  • ,
  • Bart M H Bruininks, Groningen Biomolecular Sciences and Biotechnology Institute and Zernike Institute for Advanced Materials, University of Groningen, Groningen
  • ,
  • Tsjerk A. Wassenaar, Groningen Biomolecular Sciences and Biotechnology Institute and Zernike Institute for Advanced Materials, University of Groningen, Groningen
  • ,
  • Peter C. Kroon, Groningen Biomolecular Sciences and Biotechnology Institute and Zernike Institute for Advanced Materials, University of Groningen, Groningen
  • ,
  • Josef Melcr, Groningen Biomolecular Sciences and Biotechnology Institute and Zernike Institute for Advanced Materials, University of Groningen, Groningen
  • ,
  • Vincent Nieto, CNRS UMR 5086, Université de Lyon, Frankrig
  • Valentina Corradi, University of Calgary, Canada., Canada
  • Hanif M Khan, University of Calgary, Canada., University of Bergen, Canada
  • Jan Domański, Department of Biochemistry, University of Oxford, Oxford, United Kingdom., National Institutes of Health, Bethesda, Storbritannien
  • Matti Javanainen, Czech Academy of Sciences, Tampere University, Tjekkiet
  • Hector Martinez-Seara, Czech Academy of Sciences, Tjekkiet
  • Nathalie Reuter, University of Bergen, Norge
  • Robert B. Best, National Institutes of Health, Bethesda, USA
  • Ilpo Vattulainen, Tampere University, University of Helsinki, Finland
  • Luca Monticelli, CNRS UMR 5086, Université de Lyon, Frankrig
  • Xavier Periole
  • ,
  • D Peter Tieleman, University of Calgary, Canada., Canada
  • Alex H de Vries, Groningen Biomolecular Sciences and Biotechnology Institute and Zernike Institute for Advanced Materials, University of Groningen, Groningen, Holland
  • Siewert J Marrink, Groningen Biomolecular Sciences and Biotechnology Institute and Zernike Institute for Advanced Materials, University of Groningen, Groningen

The coarse-grained Martini force field is widely used in biomolecular simulations. Here we present the refined model, Martini 3 ( http://cgmartini.nl ), with an improved interaction balance, new bead types and expanded ability to include specific interactions representing, for example, hydrogen bonding and electronic polarizability. The updated model allows more accurate predictions of molecular packing and interactions in general, which is exemplified with a vast and diverse set of applications, ranging from oil/water partitioning and miscibility data to complex molecular systems, involving protein-protein and protein-lipid interactions and material science applications as ionic liquids and aedamers.

OriginalsprogEngelsk
TidsskriftNature Methods
Vol/bind18
Nummer4
Sider (fra-til)382-388
Antal sider7
ISSN1548-7091
DOI
StatusUdgivet - apr. 2021

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