Functional group dependence of solute partitioning to various locations within a DOPC bilayer: A comparison of molecular dynamics simulations with experiment

Journal of Pharmaceutical Sciences

Volumn 100, Issue 6, 2011, Pages 2136-2146

  Tejwani, Ravindra W ^c   Davis, Malcolm E ^b   Anderson, Bradley D ^c   Stouch, Terry R ^a  

^a IPEX USA LLC   (United States)

^b BRISTOL MYERS SQUIBB   (United States)

^c University of Kentucky   (United States)

Author keywords

Bilayer; Bioavailability; Computer aided drug design; Drug transport; In silico modeling; Lipids; Membrane transport; Molecular dynamics; Molecular modeling; Passive diffusion transport

Indexed keywords

2 METHYLTYRAMINE; 4 ETHYLANISOLE; 4 ETHYLPHENOL; 4 METHYLBENZOIC ACID; ALCOHOL DERIVATIVE; ALIPHATIC AMINE; ALKANE; AMINE; ANISOLE DERIVATIVE; BENZENE; BUTANE; BUTYLAMINE; DIOLEOYLPHOSPHATIDYLCHOLINE; ETHYLBENZENE; FUNCTIONAL GROUP; HYDROXYL GROUP; METHANE; METHANOL; METHYLAMINE; PARA CRESOL; PHENETHYLAMINE; PHENOL; RESORCINOL; TOLUENE; TYRAMINE; UNCLASSIFIED DRUG;

ARTICLE; COMPARATIVE STUDY; COMPUTER AIDED DESIGN; ENERGY TRANSFER; EXPERIMENT; HYDROPHOBICITY; LIPID BILAYER; MEMBRANE TRANSPORT; MOLECULAR DYNAMICS; MOLECULAR MODEL; PARTITION COEFFICIENT; SIMULATION; SOLUTE; SOLVATION;

EID: 79954551480     PISSN: 00223549     EISSN: 15206017     Source Type: Journal    
DOI: 10.1002/jps.22441     Document Type: Article

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