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.

Centre for Molecular Simulation and Department of Biological Sciences University of Calgary Calgary Alberta Canada

Computational Physics Laboratory Tampere University Tampere Finland

Department of Biochemistry University of Oxford Oxford UK

Department of Chemistry Aarhus University Aarhus C Denmark

Department of Chemistry and Computational Biology Unit University of Bergen Bergen Norway

Department of Physics University of Helsinki Helsinki Finland

Frankfurt Institute for Advanced Studies Frankfurt am Main Germany

Groningen Biomolecular Sciences and Biotechnology Institute and Zernike Institute for Advanced Material University of Groningen Groningen the Netherlands

Institute of Organic Chemistry and Biochemistry Czech Academy of Sciences Prague Czech Republic

Intangible Realities Laboratory University of Bristol School of Chemistry Bristol UK

Laboratory of Chemical Physics National Institute of Diabetes and Digestive and Kidney Diseases National Institutes of Health Bethesda MD USA

Molecular Microbiology and Structural Biochemistry UMR 5086 CNRS and University of Lyon Lyon France

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Nat Methods. 2021 Apr;18(4):342-343. doi: 10.1038/s41592-021-01111-9. PubMed

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