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

Journal of Chemical Physics

Volumn 141, Issue 4, 2014, Pages

  Jakobtorweihen, S ^a   Zuniga, A Chaides ^a   Ingram, T ^a   Gerlach, T ^a   Keil, F J ^a   Smirnova, I ^a  

^a HAMBURG UNIVERSITY OF TECHNOLOGY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; LIPID BILAYERS; MOLECULAR DYNAMICS; POLYCYCLIC AROMATIC HYDROCARBONS;

CONDUCTOR LIKE SCREENING MODELS; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR METHODS; PARTITION COEFFICIENT; PHARMACEUTICAL APPLICATIONS; QUANTITATIVE AGREEMENT; QUANTITATIVE PREDICTION; SOLUTE PARTITIONING;

FREE ENERGY;

4-ETHYLPHENOL; 5-PHENYLVALERIC ACID; BENZ[A]ANTHRACENE DERIVATIVE; DIBENZANTHRACENES; LIPID BILAYER; PHENOL DERIVATIVE; PROPANOL; VALERIC ACID DERIVATIVE;

CHEMICAL MODEL; CHEMICAL PHENOMENA; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; LIPID BILAYER; MOLECULAR DYNAMICS; THERMODYNAMICS;

1-PROPANOL; BENZ(A)ANTHRACENES; HYDROPHOBIC AND HYDROPHILIC INTERACTIONS; LIPID BILAYERS; MODELS, CHEMICAL; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; PENTANOIC ACIDS; PHENOLS; THERMODYNAMICS;

EID: 84905650025     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4890877     Document Type: Article

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