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

Thomas Ingram; Sandra Storm; Linda Kloss; Tanja Mehling; Sven Jakobtorweihen; Irina Smirnova

doi:10.1021/la305035b

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

Langmuir ◽

10.1021/la305035b ◽

2013 ◽

Vol 29 (11) ◽

pp. 3527-3537 ◽

Cited By ~ 50

Author(s):

Thomas Ingram ◽

Sandra Storm ◽

Linda Kloss ◽

Tanja Mehling ◽

Sven Jakobtorweihen ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Partition Coefficients ◽

Dynamics Simulations

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Prediction of octanol-water partition coefficients for the SAMPL6-$$\log P$$logP molecules using molecular dynamics simulations with OPLS-AA, AMBER and CHARMM force fields

Journal of Computer-Aided Molecular Design ◽

10.1007/s10822-019-00267-z ◽

2020 ◽

Vol 34 (5) ◽

pp. 543-560 ◽

Cited By ~ 4

Author(s):

Shujie Fan ◽

Bogdan I. Iorga ◽

Oliver Beckstein

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Partition Coefficients ◽

Force Fields ◽

Log P ◽

Dynamics Simulations

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

The Journal of Chemical Physics ◽

10.1063/1.4890877 ◽

2014 ◽

Vol 141 (4) ◽

pp. 045102 ◽

Cited By ~ 37

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

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

Fluid Phase Equilibria ◽

10.1016/j.fluid.2011.03.022 ◽

2011 ◽

Vol 306 (2) ◽

pp. 162-170 ◽

Cited By ~ 2

Author(s):

Rasmus Lundsgaard ◽

Georgios M. Kontogeorgis ◽

Ioannis G. Economou

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Partition Coefficients ◽

Organic Molecules ◽

Dynamics Simulations

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

Journal of Medicinal Chemistry ◽

10.1021/jm00076a002 ◽

1993 ◽

Vol 36 (24) ◽

pp. 3757-3764 ◽

Cited By ~ 134

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

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

The Journal of Chemical Physics ◽

10.1063/1.4730040 ◽

2012 ◽

Vol 137 (1) ◽

pp. 014502 ◽

Cited By ~ 34

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

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

Journal of Computational Chemistry ◽

10.1002/jcc.23262 ◽

2013 ◽

Vol 34 (15) ◽

pp. 1332-1340 ◽

Cited By ~ 37

Author(s):

Sven Jakobtorweihen ◽

Thomas Ingram ◽

Irina Smirnova

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Partition Coefficients ◽

Dynamics Simulations

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

Journal of Molecular Graphics ◽

10.1016/0263-7855(93)80014-i ◽

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

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

Physical Chemistry Chemical Physics ◽

10.1039/c3cp44284e ◽

2013 ◽

Vol 15 (17) ◽

pp. 6467 ◽

Cited By ~ 18

Author(s):

Navendu Bhatnagar ◽

Ganesh Kamath ◽

Jeffrey J. Potoff

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Aromatic Compounds ◽

Partition Coefficients ◽

Dynamics Simulations ◽

Nitro Aromatic

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Aqueous NaCl Solutions within Charged Carbon-Slit Pores: Partition Coefficients and Density Distributions from Molecular Dynamics Simulations

The Journal of Physical Chemistry C ◽

10.1021/jp203086x ◽

2011 ◽

Vol 115 (28) ◽

pp. 13786-13795 ◽

Cited By ~ 57

Author(s):

Raja Kirthi Kalluri ◽

Deepthi Konatham ◽

Alberto Striolo

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Partition Coefficients ◽

Density Distributions ◽

Dynamics Simulations ◽

Slit Pores ◽

Carbon Slit Pores

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

PLoS ONE ◽

10.1371/journal.pone.0072271 ◽

2013 ◽

Vol 8 (9) ◽

pp. e72271 ◽

Cited By ~ 2

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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