Role of Hydrophobicity on Self-Assembly by Peptide Amphiphiles via Molecular Dynamics Simulations

Langmuir ◽  
2014 ◽  
Vol 30 (26) ◽  
pp. 7745-7754 ◽  
Author(s):  
Iris W. Fu ◽  
Cade B. Markegard ◽  
Brian K. Chu ◽  
Hung D. Nguyen
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
Peptide Amphiphiles ◽  
Dynamics Simulations

scholarly journals Self-assembly of endohedral metallofullerenes: a decisive role of cooling gas and metal–carbon bonding

Nanoscale ◽  
2016 ◽  
Vol 8 (6) ◽  
pp. 3796-3808 ◽  
Author(s):  
Qingming Deng ◽  
Thomas Heine ◽  
Stephan Irle ◽  
Alexey A. Popov
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Formation Mechanism ◽  
Self Assembly ◽  
Crucial Role ◽  
Decisive Role ◽  
Endohedral Metallofullerenes ◽  
Dynamics Simulations ◽  
Carbon Bonding

Molecular dynamics simulations of the endohedral metallofullerene formation reveal a crucial role of the cooling gas (He) and the strength of metal–carbon bonding in the formation mechanism.

Quenching of fully symmetric mixtures of oppositely charged microgels: the role of soft stiffness

Soft Matter ◽  
2018 ◽  
Vol 14 (24) ◽  
pp. 5106-5120 ◽  
Author(s):  
Thiago Colla ◽  
Ronald Blaak ◽  
Christos N. Likos
Keyword(s):  
Molecular Dynamics ◽  
Binary System ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
The Self ◽  
Coarse Grained ◽  
Dynamics Simulations ◽  
Oppositely Charged

Using molecular dynamics simulations, we investigate the self-assembly of a coarse-grained binary system of oppositely charged microgels, symmetric in size and concentration.

Exploring secondary interactions and the role of temperature in moisture-contaminated polymer networks through molecular simulations

Soft Matter ◽  
2021 ◽  
Vol 17 (10) ◽  
pp. 2942-2956
Author(s):  
Rishabh D. Guha ◽  
Ogheneovo Idolor ◽  
Katherine Berkowitz ◽  
Melissa Pasquinelli ◽  
Landon R. Grace
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Temperature Variation ◽  
Polymer Networks ◽  
Molecular Simulations ◽  
Effect Of Temperature ◽  
Secondary Interactions ◽  
Dynamics Simulations ◽  
Secondary Bonding

We investigated the effect of temperature variation on the secondary bonding interactions between absorbed moisture and epoxies with different morphologies using molecular dynamics simulations.

scholarly journals Molecular insights on poly(N-isopropylacrylamide) coil-to-globule transition induced by pressure

2021 ◽  
Vol 23 (10) ◽  
pp. 5984-5991
Author(s):  
Letizia Tavagnacco ◽  
Ester Chiessi ◽  
Emanuela Zaccarelli
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Polymer Chain ◽  
Linear Polymer ◽  
Dynamics Simulations ◽  
Linear Polymer Chain

By using extensive all-atom molecular dynamics simulations of an atactic linear polymer chain, we unveil the role of pressure in the coil-to-globule transition of poly(N-isopropylacrylamide) (PNIPAM).

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...

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