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

Predicting solute partitioning in lipid bilayers: Free energies and partition coefficients from molecular dynamics simulations and COSMOmic

2014 ◽  
Vol 141 (4) ◽  
pp. 045102 ◽  
Author(s):  
S. Jakobtorweihen ◽  
A. Chaides Zuniga ◽  
T. Ingram ◽  
T. Gerlach ◽  
F. J. Keil ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Lipid Bilayers ◽  
Partition Coefficients ◽  
Free Energies ◽  
Solute Partitioning ◽  
Dynamics Simulations

Partition coefficients of organic molecules in squalane and water/ethanol mixtures by molecular dynamics simulations

2011 ◽  
Vol 306 (2) ◽  
pp. 162-170 ◽  
Author(s):  
Rasmus Lundsgaard ◽  
Georgios M. Kontogeorgis ◽  
Ioannis G. Economou
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Partition Coefficients ◽  
Organic Molecules ◽  
Dynamics Simulations

Solvent-dependent conformation and hydrogen-bonding capacity of cyclosporin A: evidence from partition coefficients and molecular dynamics simulations

1993 ◽  
Vol 36 (24) ◽  
pp. 3757-3764 ◽  
Author(s):  
Nabil El Tayar ◽  
Alan E. Mark ◽  
Philippe Vallat ◽  
Roger M. Brunne ◽  
Bernard Testa ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Cyclosporin A ◽  
Molecular Dynamics Simulations ◽  
Partition Coefficients ◽  
Dynamics Simulations

Direct calculation of 1-octanol–water partition coefficients from adaptive biasing force molecular dynamics simulations

2012 ◽  
Vol 137 (1) ◽  
pp. 014502 ◽  
Author(s):  
Navendu Bhatnagar ◽  
Ganesh Kamath ◽  
Issac Chelst ◽  
Jeffrey J. Potoff
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Partition Coefficients ◽  
Direct Calculation ◽  
Adaptive Biasing ◽  
Dynamics Simulations ◽  
Adaptive Biasing Force

Combination of COSMOmic and molecular dynamics simulations for the calculation of membrane-water partition coefficients

2013 ◽  
Vol 34 (15) ◽  
pp. 1332-1340 ◽  
Author(s):  
Sven Jakobtorweihen ◽  
Thomas Ingram ◽  
Irina Smirnova
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Partition Coefficients ◽  
Dynamics Simulations

Solvent-dependent conformation of cyclosporin a: evidence from partition coefficients and molecular dynamics simulations

1993 ◽  
Vol 11 (4) ◽  
pp. 260-261
Author(s):  
NabilEl Tayar ◽  
AlanE. Mark ◽  
Philippe Vallat ◽  
RogerM. Brunne ◽  
Bernard Testa ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Cyclosporin A ◽  
Molecular Dynamics Simulations ◽  
Partition Coefficients ◽  
Dynamics Simulations

scholarly journals Molecular Dynamics Simulations of Water/Mucus Partition Coefficients for Feeding Stimulants in Fish and the Implications for Olfaction

PLoS ONE ◽  
2013 ◽  
Vol 8 (9) ◽  
pp. e72271 ◽  
Author(s):  
Alex D. Rygg ◽  
Adri C. T. van Duin ◽  
Brent A. Craven
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Partition Coefficients ◽  
Feeding Stimulants ◽  
Dynamics Simulations
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