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
Martini 3 : A general purpose force field for coarse-grained molecular dynamics
Paulo C. T. Souza,Paulo C. T. Souza,Riccardo Alessandri,Jonathan Barnoud,Jonathan Barnoud,Sebastian Thallmair,Sebastian Thallmair,Ignacio Faustino,Fabian Grünewald,Ilias Patmanidis,Haleh Abdizadeh,Bart M H Bruininks,Tsjerk A. Wassenaar,Peter C. Kroon,Josef Melcr,Vincent Nieto,Valentina Corradi,Hanif M. Khan,Hanif M. Khan,Jan Domański,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 +30 more
TL;DR: The coarse-grained Martini force field is widely used in biomolecular simulations as discussed by the authors, which allows accurate predictions of molecular packing and interactions in general, 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.
Journal ArticleDOI
Organic mixed ionic-electronic conductors.
TL;DR: Current understanding of the processes occurring in organic mixed ionic–electronic conductors and their structure–property relations are described, and recent approaches that extend fundamental understanding and contribute to the advancement of materials are highlighted.
Journal ArticleDOI
Block copolymer electrolytes for rechargeable lithium batteries
TL;DR: In this paper, a review of ion conduction in homopolymers for the understanding of ion transport in the conducting domain of block copolymers is presented, along with some remaining challenges for BCP electrolytes and highlights several important areas for future research.
Journal ArticleDOI
Molecular dynamics simulation of the formation, structure, and dynamics of small phospholipid vesicles.
Siewert J. Marrink,Alan E. Mark +1 more
TL;DR: In this article, the spontaneous aggregation of dipalmitoylphosphatidylcholine (DPPC) lipids into small unilamellar vesicles is studied.
Journal ArticleDOI
New frontiers for the materials genome initiative
Juan J. de Pablo,Nicholas E. Jackson,Michael A. Webb,Long Qing Chen,Joel E. Moore,Dane Morgan,Ryan Jacobs,Tresa M. Pollock,Darrell G. Schlom,Eric S. Toberer,James Analytis,Ismaila Dabo,Dean M. DeLongchamp,Gregory A. Fiete,Gregory M. Grason,Geoffroy Hautier,Yifei Mo,Krishna Rajan,Evan J. Reed,Efrain E. Rodriguez,Vladan Stevanović,Jin Suntivich,Katsuyo Thornton,Ji-Cheng Zhao +23 more
TL;DR: The Materials Genome Initiative (MGI) advanced a new paradigm for materials discovery and design, namely that the pace of new materials deployment could be accelerated through complementary efforts in theory, computation, and experiment as mentioned in this paper.