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

Nature methods, 2021-04, Vol.18 (4), p.382-388 [Peer Reviewed Journal]

COPYRIGHT 2021 Nature Publishing Group ;The Author(s), under exclusive licence to Springer Nature America, Inc. 2021. ;Distributed under a Creative Commons Attribution 4.0 International License ;ISSN: 1548-7091 ;EISSN: 1548-7105 ;DOI: 10.1038/s41592-021-01098-3 ;PMID: 33782607

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Title:
Martini 3: a general purpose force field for coarse-grained molecular dynamics
Author: Souza, Paulo C T ; Alessandri, Riccardo ; Barnoud, Jonathan ; Thallmair, Sebastian ; Faustino, Ignacio ; Grünewald, Fabian ; Patmanidis, Ilias ; Abdizadeh, Haleh ; Bruininks, Bart M H ; Wassenaar, Tsjerk A ; Kroon, Peter C ; Melcr, Josef ; Nieto, Vincent ; Corradi, Valentina ; Khan, Hanif M ; Domański, Jan ; Javanainen, Matti ; Martinez-Seara, Hector ; Reuter, Nathalie ; Best, Robert B ; Vattulainen, Ilpo ; Monticelli, Luca ; Periole, Xavier ; Tieleman, D Peter ; de Vries, Alex H ; Marrink, Siewert J
Subjects: Analysis ; Biochemistry, Molecular Biology ; Biophysics ; Bonding ; Chemical models ; Chemical Sciences ; Computer Science ; Hydrogen ; Hydrogen Bonding ; Innovations ; Ionic liquids ; Life Sciences ; Lipid Bilayers ; Lipids ; Methods ; Miscibility ; Modeling and Simulation ; Molecular dynamics ; Molecular Dynamics Simulation ; Molecules ; or physical chemistry ; Polarizability ; Proteins ; Theoretical and ; Thermodynamics
Is Part Of: Nature methods, 2021-04, Vol.18 (4), p.382-388
Description: 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.
Publisher: United States: Nature Publishing Group
Language: English
Identifier: ISSN: 1548-7091
EISSN: 1548-7105
DOI: 10.1038/s41592-021-01098-3
PMID: 33782607
Source: AUTh Library subscriptions: ProQuest Central
Hyper Article en Ligne (HAL) (Open Access)
MEDLINE

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

COPYRIGHT 2021 Nature Publishing Group ;The Author(s), under exclusive licence to Springer Nature America, Inc. 2021. ;Distributed under a Creative Commons Attribution 4.0 International License ;ISSN: 1548-7091 ;EISSN: 1548-7105 ;DOI: 10.1038/s41592-021-01098-3 ;PMID: 33782607

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