scholarly journals Modeling the free-radical polymerization of hexanediol diacrylate (HDDA): a molecular dynamics and graph theory approach

Soft Matter ◽  
2018 ◽  
Vol 14 (17) ◽  
pp. 3404-3414 ◽  
Author(s):  
Ariana Torres-Knoop ◽  
Ivan Kryven ◽  
Verena Schamboeck ◽  
Piet D. Iedema
Keyword(s):  
Molecular Dynamics ◽  
Graph Theory ◽  
Free Radical ◽  
Molecular Dynamics Simulations ◽  
Radical Polymerization ◽  
Free Radical Polymerization ◽  
Theory Approach ◽  
Dynamics Simulations ◽  
Insight Into

The combination of molecular dynamics simulations and graph theory tools provides important insight into polymerization processes.

scholarly journals Insight into the origin of SARS-CoV-2 through structural analysis of receptor recognition: a molecular simulation study

RSC Advances ◽  
2021 ◽  
Vol 11 (15) ◽  
pp. 8718-8729
Author(s):  
Jixue Sun ◽  
Meijiang Liu ◽  
Na Yang
Keyword(s):  
Molecular Dynamics ◽  
Structural Analysis ◽  
Molecular Dynamics Simulations ◽  
Molecular Simulation ◽  
Simulation Study ◽  
Receptor Recognition ◽  
Dynamics Simulations ◽  
Insight Into

The origin of SARS-CoV-2 through structural analysis of receptor recognition was investigated by molecular dynamics simulations.

Atomistic Simulation of Volumetric Properties of Epoxy Networks: Effect of Monomer Length

Soft Matter ◽  
2021 ◽  
Author(s):  
Ketan S. Khare ◽  
Cameron F Abrams
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Atomistic Simulation ◽  
Volumetric Properties ◽  
Epoxy Networks ◽  
Design Requirements ◽  
Dynamics Simulations ◽  
Insight Into

Properties of epoxy thermosets can be varied broadly to suit design requirements by altering the chemistry of the component agents. Atomistically-detailed molecular dynamics simulations are well-suited for molecular insight into...

Graph theory for automatic structural recognition in molecular dynamics simulations

2018 ◽  
Vol 149 (18) ◽  
pp. 184102 ◽  
Author(s):  
S. Bougueroua ◽  
R. Spezia ◽  
S. Pezzotti ◽  
S. Vial ◽  
F. Quessette ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Graph Theory ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations ◽  
Structural Recognition
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