| Literature DB >> 33782607 |
Paulo C T Souza1,2, Riccardo Alessandri3, Jonathan Barnoud3,4, Sebastian Thallmair3,5, Ignacio Faustino3, Fabian Grünewald3, Ilias Patmanidis3, Haleh Abdizadeh3, Bart M H Bruininks3, Tsjerk A Wassenaar3, Peter C Kroon3, Josef Melcr3, Vincent Nieto6, Valentina Corradi7, Hanif M Khan7,8, Jan Domański9,10, Matti Javanainen11,12, Hector Martinez-Seara11, Nathalie Reuter8, Robert B Best10, Ilpo Vattulainen12,13, Luca Monticelli6, Xavier Periole14, D Peter Tieleman7, Alex H de Vries3, Siewert J Marrink15.
Abstract
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.Entities:
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Year: 2021 PMID： 33782607 DOI： 10.1038/s41592-021-01098-3
Source DB: PubMed Journal: Nat Methods ISSN： 1548-7091 Impact factor: 28.547