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
Synthesis and Self-Assembly of Amphiphilic Star/Linear-Dendritic Polymers: Effect of Core versus Peripheral Branching on Reverse Micelle Aggregation
Karolina A. Kosakowska,Brittany Kaylee Casey,Julie N. L. Albert,Yang Wang,Henry S. Ashbaugh,Scott M. Grayson +5 more
TL;DR: This investigation systematically explores the structure-property contributions arising from location and extent of branching by varying the number of branch points at the core and the generation of dendrons at the polar/nonpolar interface.
Journal ArticleDOI
Coarse-Grained Modeling of Peptidic/PDMS Triblock Morphology
TL;DR: In this paper, coarse-grained molecular dynamics was utilized to study the effects of peptidic volume fraction and secondary structure on the morphological development and chain assembly of the triblocks poly(γ-benzyl-l-glutamate)-b-poly(dimethylsiloxane), poly(β-methyl-methyl)-lglutamides (BML), and poly(b-methylsiloxanes)-sGSG).
Journal ArticleDOI
MARTINI-based simulation method for step-growth polymerization and its analysis by size exclusion characterization: a case study of cross-linked polyurethane.
TL;DR: This work developed a (completely automated) simulation method based on a coarse-grained (CG) methodology, i.e., the MARTINI model, to study the cross-linking reaction of a diol, a tri-isocyanate molecule and one-hydroxyl functional molecule to form a polyurethane network without and with dangling chains, and introduced a novel network analysis, similar to size-exclusion chromatography based on graph theory.
Journal ArticleDOI
Martini coarse‐grained model for polyethylenimine
Subhamoy Mahajan,Tian Tang +1 more
TL;DR: The methodology to systematically categorize bond lengths, bond angles and dihedral angles is presented, which allows for branched PEIs to be modeled at all‐atom or coarse‐grained levels.
Journal ArticleDOI
Transferable coarse-grained MARTINI model for methacrylate-based copolymers
TL;DR: In this paper, a coarse-grained (CG) model was developed to investigate the self-assembly of two ubiquitous methacrylate-based copolymers, which can reproduce their behavior in aqueous and organic polymer solutions, pure copolymer systems, and at the air-water interface.