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

Paulo C T Souza*, Riccardo Alessandri, Jonathan Barnoud, Sebastian Thallmair, Ignacio Faustino, Fabian Grünewald, Ilias Patmanidis, Haleh Abdizadeh, Bart M H Bruininks, Tsjerk A Wassenaar, Peter C Kroon, Josef Melcr, Vincent Nieto, Valentina Corradi, Hanif M Khan, Jan Domański, Matti Javanainen, Hector Martinez-Seara, Nathalie Reuter, Robert B BestIlpo Vattulainen, Luca Monticelli, Xavier Periole, D Peter Tieleman, Alex H de Vries, Siewert J Marrink*

*Bijbehorende auteur voor dit werk

OnderzoeksoutputAcademicpeer review

Samenvatting

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.

Originele taal-2English
Pagina's (van-tot)382-388
Aantal pagina's7
TijdschriftNature Methods
Volume18
DOI's
StatusE-pub ahead of print - apr-2021

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