The Martini Model in Materials Science.
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In this article, the main applications to date of the Martini model in materials science are highlighted, and a perspective for the future developments in this field is given, particularly in light of recent developments such as the new version of the model, Martini 3.Abstract:
The Martini model, a coarse-grained force field initially developed with biomolecular simulations in mind, has found an increasing number of applications in the field of soft materials science. The model's underlying building block principle does not pose restrictions on its application beyond biomolecular systems. Here, the main applications to date of the Martini model in materials science are highlighted, and a perspective for the future developments in this field is given, particularly in light of recent developments such as the new version of the model, Martini 3.read more
Citations
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Chemically specific coarse-graining of polymers: Methods and prospects
Satyen Dhamankar,Michael A. Webb +1 more
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Two decades of Martini: Better beads, broader scope
Siewert J. Marrink,Luca Monticelli,Manuel N. Melo,Riccardo Alessandri,D. Peter Tieleman,Paulo C. T. Souza +5 more
TL;DR: The Martini model as mentioned in this paper is a coarse-grained force field for molecular dynamics simulations, originally developed for lipid-based systems by the groups of Marrink and Tieleman, has over the years been extended as a community effort to the current level of a general-purpose force field.
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Polyply; a python suite for facilitating simulations of macromolecules and nanomaterials
Fabian Grünewald,Riccardo Alessandri,Peter C. Kroon,Luca Monticelli,Paulo C. T. Souza,Siewert J. Marrink +5 more
TL;DR: The polyply software suite as mentioned in this paper leverages a multi-scale graph matching algorithm designed to generate parameters quickly and for arbitrarily complex polymeric topologies, and a generic multiscale random walk protocol capable of setting up complex systems efficiently and independent of the target force-field or model resolution.
Journal ArticleDOI
Theory and Practice of Coarse-Grained Molecular Dynamics of Biologically Important Systems
Adam Liwo,Cezary Czaplewski,Adam K. Sieradzan,Agnieszka G. Lipska,Sergey A. Samsonov,Rajesh K. Murarka +5 more
TL;DR: In this article, the physical basis of coarse-grained molecular dynamics, the coarsegrained force fields, the equations of motion and the respective numerical integration algorithms, and selected practical applications are discussed.
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Nonconverged Constraints Cause Artificial Temperature Gradients in Lipid Bilayer Simulations
Sebastian Thallmair,Sebastian Thallmair,Matti Javanainen,Balázs Fábián,Hector Martinez-Seara,Siewert J. Marrink +5 more
TL;DR: In this paper, the authors show that a significant temperature difference between molecule types can artificially arise in CG MD simulations with the standard Martini simulation parameters in GROMACS, and demonstrate that the underlying reason for this behavior is the presence of highly constrained moieties, such as cholesterol.
References
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Coarse-graining MARTINI model for molecular-dynamics simulations of the wetting properties of graphitic surfaces with non-ionic, long-chain, and T-shaped surfactants.
TL;DR: It is found that the wetting properties of graphitic surfaces by various solutions at concentrations 1-8 wt.
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Coarse-Grained Simulations of Model Polymer Nanofibres
TL;DR: In this paper, a coarse-grained force field for nylon-6 (polycaprolactam) was developed for the simulation of the structure and macromolecular dynamics within cylindrical fibres formed by this polymer, having diameters in the 14-28 nm range.
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Computational Microscopy of PEDOT:PSS/Cellulose Composite Paper
TL;DR: In this paper, a computational morphological study of CNF-PEDOT paper is presented, which is composed of cellulose nanofibers (CNFs), and conducting polymer poly(3,4-ethylenedioxythiophene) blended with poly(styrenesulfonate) (PSS).
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Simulating the interaction of lipid membranes with polymer and ligand-coated nanoparticles
Giulia Rossi,Luca Monticelli +1 more
TL;DR: In the present review, the current literature on simulations of NP-membrane interactions, focusing on small polymeric and ligand-coated NPs is summarized, allowing to overcome the limitations in temporal and spatial resolution generally encountered by experimental techniques applied to fluid membranes
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Study on Interfacial Interaction between Polymer and Nanoparticle in a Nanocoating Matrix: A MARTINI Coarse-Graining Method
TL;DR: In this article, the MARTINI force field is used to investigate the behavior of poly(methyl methacrylate) (PMMA) resin in the presence of hydrophilic NPs.