scholarly journals Molecular simulations of self-assembling bio-inspired supramolecular systems and their connection to experiments

2018 ◽  
Vol 47 (10) ◽  
pp. 3470-3489 ◽  
Author(s):  
Pim W. J. M. Frederix ◽  
Ilias Patmanidis ◽  
Siewert J. Marrink
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
Molecular Simulations ◽  
The Self ◽  
Supramolecular Polymers ◽  
Supramolecular Systems ◽  
Self Assembling ◽  
Dynamics Simulations

The self-assembly of bio-inspired supramolecular polymers can be unravelled using molecular dynamics simulations combined with experiments.

Understanding the self-assembly of amino ester-based benzene-1,3,5-tricarboxamides using molecular dynamics simulations

2017 ◽  
Vol 19 (1) ◽  
pp. 258-266 ◽  
Author(s):  
Karteek K. Bejagam ◽  
Richard C. Remsing ◽  
Michael L. Klein ◽  
Sundaram Balasubramanian
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
The Self ◽  
Supramolecular Polymers ◽  
Amino Ester ◽  
Dynamics Simulations ◽  
Hydrogen Bonded

Amino ester-based benzene-1,3,5-tricarboxamides (BTAs) are widely studied experimentally for their facile self-assembly, which leads to strong three-fold hydrogen bonded supramolecular polymers.

scholarly journals Variation of Interaction Zone Size For The Target Design of 2D Supramolecular Networks

2021 ◽  
Author(s):  
Łukasz Piotr Baran ◽  
Wojciech Rżysko ◽  
Dariusz Tarasewicz
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
The Self ◽  
Coarse Grained ◽  
Zone Size ◽  
Interaction Zone ◽  
Supramolecular Networks ◽  
Dynamics Simulations ◽  
Target Design

In this study we have performed extensive coarse-grained molecular dynamics simulations of the self-assembly of tetra-substituted molecules. We have found that such molecules are able to form a variety of...

scholarly journals Probing the self-assembly dynamics and internal structure of amphiphilic hyaluronic acid conjugates by fluorescence spectroscopy and molecular dynamics simulations

Soft Matter ◽  
2018 ◽  
Vol 14 (23) ◽  
pp. 4762-4771 ◽  
Author(s):  
Denis Svechkarev ◽  
Alexander Kyrychenko ◽  
William M. Payne ◽  
Aaron M. Mohs
Keyword(s):  
Molecular Dynamics ◽  
Hyaluronic Acid ◽  
Fluorescence Spectroscopy ◽  
Molecular Dynamics Simulations ◽  
Internal Structure ◽  
Self Assembly ◽  
The Self ◽  
Dynamics Simulations

Side substituents on the hyaluronic acid backbone determine the morphology and hydration of the HA-derived nanoparticles hydrophobic domains.

Self-Assembly of Graphene Nanoribbons with Unsaturated Edges

2012 ◽  
Vol 1407 ◽  
Author(s):  
Andrew L. J. Pang ◽  
Viacheslav Sorkin ◽  
Yong-Wei Zhang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
Bond Order ◽  
Graphene Nanoribbons ◽  
The Self ◽  
Graphene Nanoscrolls ◽  
Simulation Results ◽  
Dynamics Simulations ◽  
Stable Structures

ABSTRACTWe studied the self-assembly mechanisms of Graphene Nanoribbon (GNR) with unsaturated edges and demonstrated the ability of GNR to self-assemble into novel stable structures. We proposed three mechanisms which dictate the self-assembly evolution of GNR with unsaturated edges. Using the Adaptive Intermolecular Reactive Empirical Bond-Order (AIREBO) potential, we performed molecular dynamics simulations on initially-planar GNRs with unsaturated edges. The simulation results showed that the self-assembly mechanisms and final conformations of the GNRs correlate well with the proposed GNR self-assembly mechanisms. Furthermore, the simulations also showed the ability of a narrow GNR to self-assemble into various nanostructures, such as tapered graphene nano-rings and graphene nanoscrolls with an embedded nanotube.

scholarly journals Thermodynamics of the self-assembly of non-ionic chromonic molecules using atomistic simulations. The case of TP6EO2M in aqueous solution

Soft Matter ◽  
2015 ◽  
Vol 11 (4) ◽  
pp. 680-691 ◽  
Author(s):  
Anna Akinshina ◽  
Martin Walker ◽  
Mark R. Wilson ◽  
Gordon J. T. Tiddy ◽  
Andrew J. Masters ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Liquid Crystal ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
The Self ◽  
Atomistic Simulations ◽  
Aggregation Behaviour ◽  
Dynamics Simulations

Molecular dynamics simulations of non-ionic triphenylene-based chromonic liquid crystal molecules demonstrate self-assembly of the molecules into stacks and “quasi-isodesmic” aggregation behaviour.

scholarly journals Coarse-Grained Molecular Dynamics Simulations of the Self-Assembly of Amphiphilic Dendrimers as Gene Carriers

2015 ◽  
Vol 108 (2) ◽  
pp. 172a
Author(s):  
Valeria Marquez-Miranda ◽  
Iingrid Araya ◽  
Maria Belen Camarada ◽  
Lars Ratjen ◽  
Maria Carolina Otero ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
The Self ◽  
Coarse Grained ◽  
Gene Carriers ◽  
Amphiphilic Dendrimers ◽  
Dynamics Simulations ◽  
Coarse Grained Molecular Dynamics

Molecular Dynamics Simulations of the Self-Assembly of Tetraphenylporphyrin-Based Monolayers and Bilayers at a Silver Interface

2011 ◽  
Vol 115 (38) ◽  
pp. 18434-18444 ◽  
Author(s):  
Vincenzo Barone ◽  
Maurizio Casarin ◽  
Daniel Forrer ◽  
Susanna Monti ◽  
Giacomo Prampolini
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
The Self ◽  
Dynamics Simulations
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