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

Methods
Forcefield
Journal article
Parametrization
Author

Paulo CT Souza, Riccardo Alessandri, Jonathan Barnoud, Sebastian Thallmair, Ignacio Faustino, Fabian Grünewald, Ilias Patmanidis, Haleh Abdizadeh, Bart MH 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 Best, Ilpo Vattulainen, Luca Monticelli, Xavier Periole, D Peter Tieleman, Alex H de Vries, Siewert J Marrink

Doi

https://doi.org/10.1038/s41592-021-01098-3

Citation (APA 7)

Souza, P. C., Alessandri, R., Barnoud, J., Thallmair, S., Faustino, I., Grünewald, F., … & Marrink, S. J. (2021). Martini 3: a general purpose force field for coarse-grained molecular dynamics. Nature methods, 18(4), 382-388.

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.