The Martini Model in Materials Science.
Reads0
Chats0
TLDR
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
More filters
Journal ArticleDOI
Chemically specific coarse-graining of polymers: Methods and prospects
Satyen Dhamankar,Michael A. Webb +1 more
Journal ArticleDOI
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.
Journal ArticleDOI
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.
Journal ArticleDOI
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
More filters
Journal ArticleDOI
Structures and properties of PAMAM dendrimer: A multi-scale simulation study
TL;DR: In this article, the DREIDING force field was found to provide the best accuracy in predicting the structures and properties of poly(amido-amine) dendritic molecules.
Journal ArticleDOI
Composition and processing dependent miscibility of P3HT and PCBM in organic solar cells by coarse-grained molecular simulations
Joydeep Munshi,Umar Farooq Ghumman,Akshay Iyer,Rabindra Dulal,Wei Chen,TeYu Chien,Ganesh Balasubramanian +6 more
TL;DR: In this article, coarse-grained molecular dynamics simulations (CGMD) were used to investigate the miscibility of poly(3-hexyl-thiophene) (P3HT) and phenyl-C61-butyric acid methyl ester (PCBM) with the Flory-Huggins interaction parameter.
Journal ArticleDOI
Large scale mobility calculations in PEDOT (Poly(3,4-ethylenedioxythiophene)): Backmapping the coarse-grained MARTINI morphology
TL;DR: In this article, a back-mapping protocol was developed to calculate the charge mobility of poly(3,4-ethylenedioxythiophene) (PEDOT) doped with Tosylate (TOS) ions.
Journal ArticleDOI
Mechanisms of phase separation in temperature-responsive acidic aqueous biphasic systems.
Nicolas Schaeffer,Germán Pérez-Sánchez,Helena Passos,José R. B. Gomes,Nicolas Papaiconomou,João A. P. Coutinho +5 more
TL;DR: The temperature responsive solubility of ionic liquids with 'bulky' polar regions, such as tributyltetradecyl phosphonium chloride ([P44414]Cl), in acidic aqueous solutions is elucidated through a combined experimental and computational approach.
Journal ArticleDOI
Hyperconjugation-induced chromism in linear responsive polymers
TL;DR: In this paper, the nature underlying the optical and spectroscopic responses in linear polydiacetylenes, responsive conjugated polymers well-known for a blue-to-red transition upon specific stimuli, was reported.