Prediction of 1-octanol–water and air–water partition coefficients for nitro-aromatic compounds from molecular dynamics simulations

2013 ◽  
Vol 15 (17) ◽  
pp. 6467 ◽  
Author(s):  
Navendu Bhatnagar ◽  
Ganesh Kamath ◽  
Jeffrey J. Potoff
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Aromatic Compounds ◽  
Partition Coefficients ◽  
Dynamics Simulations ◽  
Nitro Aromatic

Prediction of Micelle/Water and Liposome/Water Partition Coefficients Based on Molecular Dynamics Simulations, COSMO-RS, and COSMOmic

Langmuir ◽  
2013 ◽  
Vol 29 (11) ◽  
pp. 3527-3537 ◽  
Author(s):  
Thomas Ingram ◽  
Sandra Storm ◽  
Linda Kloss ◽  
Tanja Mehling ◽  
Sven Jakobtorweihen ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Partition Coefficients ◽  
Dynamics Simulations

Molecular dynamics simulations of simple aromatic compounds adsorption on single-walled carbon nanotubes

RSC Advances ◽  
2016 ◽  
Vol 6 (84) ◽  
pp. 80972-80980 ◽  
Author(s):  
Han Ding ◽  
Xin Shen ◽  
Chao Chen ◽  
Xiaojian Zhang
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Aromatic Compounds ◽  
Single Walled Carbon Nanotubes ◽  
Md Simulations ◽  
Single Walled Carbon ◽  
Dynamics Simulations ◽  
Walled Carbon Nanotubes

We have conducted MD simulations and RDG calculations to reveal the mechanisms of simple aromatic compounds adsorption on SWCNTs.

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