1. Martini 3
- Author
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Vincent Nieto, Valentina Corradi, Siewert J. Marrink, Matti Javanainen, Peter C. Kroon, Ilpo Vattulainen, Hector Martinez-Seara, D. Peter Tieleman, Alex H. de Vries, Jan Domański, Hanif M. Khan, Robert B. Best, Ilias Patmanidis, Sebastian Thallmair, Ignacio Faustino, Xavier Periole, Jonathan Barnoud, Tsjerk A. Wassenaar, Josef Melcr, Nathalie Reuter, Haleh Abdizadeh, Bart M H Bruininks, Paulo C. T. Souza, Fabian Grünewald, Riccardo Alessandri, Luca Monticelli, Department of Physics, and Molecular Dynamics
- Subjects
STRUCTURAL BASIS ,Materials science ,Lipid Bilayers ,TRANSITIONS ,Molecular Dynamics Simulation ,SOLUBILITY ,Molecular systems ,Biochemistry ,Miscibility ,Force field (chemistry) ,PROTEIN-PROTEIN INTERACTIONS ,03 medical and health sciences ,Molecular dynamics ,Polarizability ,Molecular Biology ,030304 developmental biology ,0303 health sciences ,Computational model ,Hydrogen Bonding ,ASSOCIATION ,Cell Biology ,TRANSMEMBRANE DOMAIN ,SIMULATIONS ,TRANSMEMBRANE DOMAIN DIMERIZATION ,MODEL ,General purpose ,Chemical physics ,Thermodynamics ,1182 Biochemistry, cell and molecular biology ,Computational biophysics ,HELIX INTERACTIONS ,EXTENSION ,Biotechnology - 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.
- Published
- 2021
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