Modeling the Self-Assembly and Stability of DHPC Micelles Using Atomic Resolution and Coarse Grained MD Simulations

2012 ◽  
Vol 8 (5) ◽  
pp. 1556-1569 ◽  
Author(s):  
Johan F. Kraft ◽  
Mikkel Vestergaard ◽  
Birgit Schiøtt ◽  
Lea Thøgersen
Keyword(s):  
Self Assembly ◽  
Md Simulations ◽  
The Self ◽  
Atomic Resolution ◽  
Coarse Grained

Coarse-grained simulation of the self-assembly of lipid vesicles concomitantly with novel block copolymers with multiple tails

Soft Matter ◽  
2021 ◽  
Author(s):  
Alexander Kantardjiev
Keyword(s):  
Molecular Dynamics ◽  
Block Copolymers ◽  
Self Assembly ◽  
Lipid Vesicles ◽  
The Self ◽  
Coarse Grained ◽  
Copolymer Concentration ◽  
Copolymer Structure ◽  
Coarse Grained Molecular Dynamics

We carried out a series of coarse-grained molecular dynamics liposome-copolymer simulations with varying extent of copolymer concentration in an attempt to understand the effect of copolymer structure and concentration on vesicle self-assembly and stability.

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...

The self-assembly mechanism of tetra-peptides from the motif of β-amyloid peptides: a combined coarse-grained and all-atom molecular dynamics simulation

RSC Advances ◽  
2016 ◽  
Vol 6 (102) ◽  
pp. 100072-100078 ◽  
Author(s):  
Lijun Liang ◽  
Li-Wei Wang ◽  
Jia-Wei Shen
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Self Assembly ◽  
The Self ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Aβ Peptides ◽  
Amyloid Peptides ◽  
Assembly Mechanism ◽  
Β Amyloid

Understanding the self-assembly mechanisms of tetra-peptides from Aβ-peptides into different nanostructures.

Dissipative Particle Dynamics Studies on the Self-Assembling Dynamics of the Peptide Amphiphiles

2008 ◽  
Vol 1135 ◽  
Author(s):  
Taiga Seki ◽  
Noriyoshi Arai ◽  
Taku Ozawa ◽  
Tomoko Shimada ◽  
Kenji Yasuoka ◽  
...  
Keyword(s):  
Self Assembly ◽  
Dissipative Particle Dynamics ◽  
Particle Dynamics ◽  
The Self ◽  
Peptide Amphiphiles ◽  
Coarse Grained ◽  
Coarse Grained Model ◽  
Self Assembling ◽  
Micro Structures ◽  
Good Agreement

ABSTRACTA coarse-grained model of peptide amphiphiles (PA) dissolved in aqueous solution was presented, where the effects of PA concentration, temperature and shear stress upon the self-assembly of PA were numerically studied by dissipative particle dynamics (DPD) simulation. We technically investigate the repulsion parameter aHW which indicates the repulsion force between the hydrophilic head of PA and water molecules, hence, at the same time, indicating the change in temperature. It was found that aHW played an important role in the self-assembly dynamics and in the resulting micro-structures of PA. By imposing shear strain on the simulation system, the formation of wormlike PA micelles was accelerated. The simulation results were in good agreement with our previous experimental results and the mechanism of shear-induced transition was proposed.

scholarly journals Application of Mesoscale Simulation to Explore the pH Response of Eudragit S100 Used as the Novel Colon-Targeted Powder of Pulsatilla Saponin D

2021 ◽  
Vol 2021 ◽  
pp. 1-10
Author(s):  
Mingcheng Gong ◽  
Zhenhua Chen ◽  
Liangliang Zhou ◽  
Feng Gao ◽  
Jianxin Cheng ◽  
...  
Keyword(s):  
Self Assembly ◽  
Morphological Changes ◽  
Drug Carrier ◽  
Dissipative Particle Dynamics ◽  
Ph Sensitive ◽  
The Self ◽  
Coarse Grained ◽  
Release Mechanism ◽  
Eudragit S100 ◽  
Ph Conditions

As a pH-sensitive nanomaterial, Eudragit S100 has good colon targeting. However, little research has been carried out on its mesoscopic scale. In this paper, the self-assembly behavior of Pulsatilla saponins D (PSD) and Eudragit S100, as well as the loading and release mechanism of PSD, was investigated via computer simulations. The effects of the self-assembly characteristics of PSD and Eudragit S100 in the dry powder state on the drug-carrier ratio were explored by the coarse-grained molecular dynamics (CGMD) method. According to the pH-responsive feature of Eudragit S100, the drug protection under gastric pH conditions and release in colonic pH conditions were simulated through the dissipative particle dynamics (DPD) method, which has provided insights into the microscopic morphological changes in the pH-sensitive drug delivery systems.

scholarly journals Dual responsive PMEEECL–PAE block copolymers: a computational self-assembly and doxorubicin uptake study

RSC Advances ◽  
2020 ◽  
Vol 10 (6) ◽  
pp. 3233-3245 ◽  
Author(s):  
Amin Koochaki ◽  
Mohammad Reza Moghbeli ◽  
Sousa Javan Nikkhah ◽  
Alessandro Ianiro ◽  
Remco Tuinier
Keyword(s):  
Block Copolymers ◽  
Self Assembly ◽  
The Self ◽  
Coarse Grained ◽  
Dual Responsive ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Self Consistent Field Theory ◽  
Dynamics Simulations

The self-assembly behaviour of dual-responsive block copolymers and their ability to solubilize the drug doxorubicin is demonstrated using molecular dynamics simulations, coarse-grained force field simulations and self-consistent field theory.

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