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Страница 1 од 48 резултати
Intrinsic molecular volume as a measure of the cavity term in linear solvation energy relationships: octanol-water partition coefficients and aqueous solubilities.
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A new, calculated value of the van der Waals or intrinsic molecular volume VI is shown to be at least as effective as molar volume, V (the molecular weight divided by the liquid density), as a measure of the cavity term in linear solvation energy relationships for octanol-water partition
Structures of neat and hydrated 1-octanol from computer simulations.
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Molecular dynamics computer simulations of 1-octanol and its mixtures with water have been performed. The liquid is composed of regions enriched in either hydrocarbons or hydroxyl groups. In neat octanol, the hydroxyl groups form clusters of long, thin chains. Upon the addition of water, the
Calculation of the water-octanol partition coefficient of cholesterol for SPC, TIP3P, and TIP4P water.
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We present a numerical study of the relative solubility of cholesterol in octanol and water. Our calculations allow us to compare the accuracy of the computed values of the excess chemical potential of cholesterol for several widely used water models (SPC, TIP3P, and TIP4P). We compute the excess
Free energy of solvation from molecular dynamics simulation applying Voronoi-Delaunay triangulation to the cavity creation.
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The free energy of solvation for a large number of representative solutes in various solvents has been calculated from the polarizable continuum model coupled to molecular dynamics computer simulation. A new algorithm based on the Voronoi-Delaunay triangulation of atom-atom contact points between
Energetic origins of specificity of ligand binding in an interior nonpolar cavity of T4 lysozyme.
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To determine the constraints on interactions within the core of a folded protein, we have analyzed the binding of 91 different compounds to an internal cavity created in the interior of phage T4 lysozyme by site-directed mutagenesis [Eriksson et al. (1992a) Nature 355, 371-373]. The cavity is able
Comparison of Aqueous and 1-Octanol Solubility as well as Liquid-Liquid Distribution of Acyclovir Derivatives and Their Complexes with Hydroxypropyl-β-Cyclodextrin.
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The aim of the presented work is the comparison of aqueous and 1-octanol solubilities of different acyclovir derivatives and their hydroxypropyl-β-cyclodextrin inclusion complexes. The solubility measurements were carried out at different temperatures over the range 25-45 °C using water, 1-octanol,
Influence of n-octanol and α-terpineol on thin film stability and bubble attachment to hydrophobic surface.
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We have investigated the influence of concentration of surfactants typically used as flotation frothers (α-terpineol and n-octanol) and roughness of the solid surface on phenomena occurring during rising bubble collisions with a model hydrophobic Teflon surface. The time of three-phase contact (TPC)
Linear solvation energy relationships of mixed micelles of sodium dodecyl sulfate and decanol: towards a better model of octanol/water partitioning.
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We show that we can alter the mechanism of micelle/water partitioning by the addition of decanol as a co-surfactant to an SDS micellar solution. Linear solvation energy relationship (LSER) studies indicate that as we increase the amount of decanol added to sodium dodecyl sulfate solution, the
Spin exchange in solutions of TEMPOL in n-octanol and 1-methyl-3-octylimidazolium hexafluorophosphate in the temperature range from 300 to 500 K.
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Comprehensive examinations of the motional properties (rotational correlation time τ(R)) and the spin exchange ω(SS) of the spin probe TEMPOL have been carried out using ESR spectroscopy in two different solvents. For the first time, the dynamic parameters τ(R) and ω(SS) have been determined
Physical origin for the nonlinear sorption of very hydrophobic organic chemicals in a membrane-like polymer film.
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Bioconcentration factor (BCF) is often assumed to be linearly associated with the octanol-water partition coefficient K(ow) for hydrophobic organic chemicals (HOCs). However, a large amount of data has suggested that the correlation between the logBCF and logK(ow) is curvilinear for HOCs. Similar
The fate of chiral organochlorine compounds and selected metabolites in intraperitoneally exposed arctic char (Salvelinus alpinus).
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The fate of chiral organochlorine compounds (OCs) and selected metabolites in exposed Arctic char (Salvelinus alpinus) was investigated. The contaminants alpha-hexachlorocyclohexane (alpha-HCH), cis-chlordane, 13C4-heptachlor, o,p'-DDT, and the atropisomeric chlorinated biphenyls (CBs) 95, 132, 136,
Alternate drug delivery routes for A-71623, a potent cholecystokinin-A receptor agonist tetrapeptide.
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A-71623 (BOC-Trp-Lys(epsilon-N-2-methylphenylaminocarbonyl)- Asp-(N-methyl)-Phe-NH2) is a tetrapeptide which has high affinity and selectivity for cholecystokinin receptors; it is a potent appetite suppresser in animal studies. Because of its low (< 1%) oral bioavailability, studies were performed
GSSI, a general model for solute-solvent interactions. 1. Description of the model.
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A novel, semiempirical approach for the general treatment of solute-solvent interactions (GSSI) was developed to enable the prediction of solution-phase properties (e.g., free energies of desolvation, partition coefficients, and membrane permeabilities). The GSSI approach is based on the principle
Influence of aza crown ethers on the electric percolation of AOT/isooctane/water (w/o) microemulsions.
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A study was carried out on the influence of different aza crown ethers on the electric percolation of AOT/isooctane/water microemulsions. A dual behavior of the aza crown ethers with regard to the percolative phenomenon was observed: low additive concentration causes an increase in the percolation
Computational Prediction of Adsorption Equilibrium for Nonionic Surfactants at the Oil/Water Interface.
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The non-Bornian solvation model has been applied for predicting the adsorption equilibrium for nonionic surfactants at the oil (O)/water (W) interface. In the non-Bornian model, the small contribution from the long-range electrostatic interaction is ignored, and the solvation or resolvation energy
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