scholarly journals Detection of Posner's clusters during calcium phosphate nucleation: a molecular dynamics study

2017 ◽  
Vol 5 (35) ◽  
pp. 7274-7284 ◽  
Author(s):  
Giulia Mancardi ◽  
Carlos Ernesto Hernandez Tamargo ◽  
Devis Di Tommaso ◽  
Nora H. de Leeuw
Keyword(s):  
Molecular Dynamics ◽  
Calcium Phosphate ◽  
Molecular Dynamics Simulations ◽  
Aggregation Process ◽  
Phosphate Ions ◽  
Dynamics Simulations

Molecular dynamics simulations of calcium and phosphate ions in water show that Posner-like clusters originate during the aggregation process.

Strategies for modulating the luminescence properties of pyronin Y dye–clay films: an experimental and theoretical study

2016 ◽  
Vol 18 (12) ◽  
pp. 8730-8738 ◽  
Author(s):  
Nerea Epelde-Elezcano ◽  
Virginia Martínez-Martínez ◽  
Eduardo Duque-Redondo ◽  
Inés Temiño ◽  
Hegoi Manzano ◽  
...  
Keyword(s):  
Thin Films ◽  
Molecular Dynamics ◽  
Fluorescence Spectroscopy ◽  
Molecular Dynamics Simulations ◽  
Electronic Absorption ◽  
Theoretical Study ◽  
Aggregation Process ◽  
Absorption And Fluorescence Spectroscopy ◽  
Smectite Clays ◽  
Dynamics Simulations

The aggregation process of pyronin Y (PY) dye into thin films of different smectite clays, LAPONITE® and saponite, is deeply studied by means of electronic absorption and fluorescence spectroscopy and by molecular dynamics simulations.

scholarly journals Interaction of stable aggregates drives the precipitation of calcium phosphate in supersaturated solutions

CrystEngComm ◽  
2019 ◽  
Vol 21 (42) ◽  
pp. 6354-6364 ◽  
Author(s):  
R. Innocenti Malini ◽  
C. L. Freeman ◽  
J. H. Harding
Keyword(s):  
Molecular Dynamics ◽  
Calcium Phosphate ◽  
Molecular Dynamics Simulations ◽  
Amorphous Calcium Phosphate ◽  
Calcium Phosphate Nanoparticles ◽  
Dynamics Simulations ◽  
First Time ◽  
Supersaturated Solutions

Using molecular dynamics simulations, we show for the first time that calcium phosphate nanoparticles of eight formula units are thermodynamically stable and could be key in the nucleation of amorphous calcium phosphate.

Adsorption of Phosphate Ions on the Basal and Edge Surfaces of Kaolinite in Low Salt Aqueous Solutions Using Molecular Dynamics Simulations

2021 ◽  
Vol 125 (38) ◽  
pp. 21179-21190
Author(s):  
Karien I. García ◽  
Gonzalo R. Quezada ◽  
José L. Arumí ◽  
Roberto Urrutia ◽  
Pedro G. Toledo
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solutions ◽  
Molecular Dynamics Simulations ◽  
Phosphate Ions ◽  
Low Salt ◽  
Dynamics Simulations

Probing the early stages of prion protein (PrP) aggregation with atomistic molecular dynamics simulations

2018 ◽  
Vol 54 (57) ◽  
pp. 8007-8010 ◽  
Author(s):  
Francesca Collu ◽  
Enrico Spiga ◽  
Nesrine Chakroun ◽  
Human Rezaei ◽  
Franca Fraternali
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Prion Protein ◽  
Aggregation Process ◽  
Early Stages ◽  
Dynamics Simulations

We present results extracted from molecular dynamics simulations aimed at investigating the aggregation process of the β-rich ovine prion protein.

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