scholarly journals Insights into mechanochemical reactions at the molecular level: simulated indentations of aspirin and meloxicam crystals

2019 ◽  
Vol 10 (10) ◽  
pp. 2924-2929 ◽  
Author(s):  
Michael Ferguson ◽  
M. Silvina Moyano ◽  
Gareth A. Tribello ◽  
Deborah E. Crawford ◽  
Eduardo M. Bringa ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular Level ◽  
Molecular Crystals ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations ◽  
Mechanochemical Reactions

Working towards a fundamental description of mechanochemical reactions through the use of classical molecular dynamics simulations. Capturing the transfer of molecules between two non-volatile molecular crystals during mechanochemical events.

On the structure of biomedical silver-doped phosphate-based glasses from molecular dynamics simulations

2014 ◽  
Vol 16 (39) ◽  
pp. 21135-21143 ◽  
Author(s):  
Richard I. Ainsworth ◽  
Jamieson K. Christie ◽  
Nora H. de Leeuw
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations

First-principles and classical molecular dynamics simulations have been carried out on undoped and silver-doped phosphate-based glasses with 50 mol% P2O5, 0–20 mol% Ag2O, and varying amounts of Na2O and CaO.

Molecular Dynamics Simulations to Elucidate Translocation and Permeation of Active from Lipid Nanoparticle to Skin: Complemented with Experiments

Nanoscale ◽  
2021 ◽  
Author(s):  
Krishna M. Gupta ◽  
Surajit Das ◽  
Pui Shan Chow
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular Level ◽  
Skin Layer ◽  
Lipid Nanoparticle ◽  
Dynamics Simulations

One of the most realistic approaches that could deliver actives (pharmaceuticals/cosmetics) deep into skin layer is encapsulation into nanoparticles (NP). Nonetheless, molecular-level understanding into the mechanism of active delivery from...

Combined ab initio and classical molecular dynamics simulations of alkyl-lithium aggregates in ethereal solutions

2008 ◽  
Vol 121 (5-6) ◽  
pp. 321-326 ◽  
Author(s):  
Hassan K. Khartabil ◽  
Marilia T. C. Martins-Costa ◽  
Philippe C. Gros ◽  
Yves Fort ◽  
Manuel F. Ruiz-López
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations

Structure of layered C60 on Si(100) surface studied by ab initio and classical molecular dynamics simulations

1993 ◽  
Vol 19 (1-2) ◽  
pp. 165-171 ◽  
Author(s):  
Yoshiyuki Kawazoe ◽  
Yutaka Maruyama ◽  
Hashem Rafii-Tabar ◽  
Makoto Ikeda ◽  
Hiroshi Kamiyama ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations
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