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On the cavity size distribution in water and n-hexane.

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The cavity size distribution functions in water and n-hexane were determined by Pohorille and Pratt, in a series of important works, from molecular dynamics simulations. These functions are considered as experimental data. In the present investigation the ability of scaled particle theory in

Cariostatic activity of (1,6-bis-[2-ethylhexylbiguanido]-hexane) in conventional rats.

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The antimicrobial and cariostatic activities of the dihydrochloride and dihydrofluoride salts of alexidine (1,6-bis-[2-ethylhexylbiguanido]hexane) were compared to those of chlorhexidine acetate and sodium fluoride in rats implanted orally with Streptococcus mutans 6715 and fed a cariogenic diet.

Synthesis and evaluation of influenza A viral neuraminidase candidate inhibitors based on a bicyclo[3.1.0]hexane scaffold.

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This manuscript describes a novel class of derivatives based on a bicyclo[3.1.0]hexane scaffold, proposed as mimics of sialic acid in a distorted boat conformation that is on the catalytic pathway of neuraminidases (sialidases). A general synthetic route for these constrained-ring molecules was

NTP technical report on the toxicity studies of of n-Hexane in B6C3F1 Mice (Inhalation Studies) (CAS No. 110-54-3).

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Thirteen-week inhalation toxicity studies of n-hexane were conducted with B6C3F1 mice of each sex exposed to 0, 500, 1,000, 4,000, or 10,000 ppm, 6 hours per day, 5 days per week or to 1,000 ppm, 22 hours per day (referred to as 1,000c), 5 days per week. All mice lived to the end of the studies. The

A 26-Membered Macrocycle Obtained by a Double Diels-Alder Cycloaddition Between Two 2H-Pyran-2-one Rings and Two 1,1'-(Hexane-1,6-diyl)bis (1H-pyrrole-2,5-dione)s.

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With the application of a double dienophile 1,1'-(hexane-1,6-diyl)bis(1H-pyrrole-2,5-dione) for a [4+2] cycloaddition with a substituted 2H-pyran-2-one a novel 26-membered tetraaza heteromacrocyclic system 3 was prepared via a direct method under solvent-free conditions with microwave irradiation.

Quantifying the protein core flexibility through analysis of cavity formation.

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We present an extensive analysis of cavity statistics in the interior of three different proteins, in liquid n-hexane, and in water performed using molecular-dynamics simulations. The heterogeneity of packing density over atomic length scales in different parts of proteins is evident in the wide

Nonmonotonic assembly of a deep-cavity cavitand.

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The synthesis and assembly properties of a new water-soluble deep-cavity cavitand are discussed. For a homologous series of alkanes, the host can form a range of approximately isoenergetic 1:1, 2:1, and 2:2 complexes. As a result of this 'confluence' of binding and assembly the host displays an

Ferrocenyl alkanethiols-thio beta-cyclodextrin mixed self-assembled monolayers: evidence of ferrocene electron shuttling through the beta-cyclodextrin cavity.

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This paper reports the preparation and characterization of an Au electrode modified with self-assembled alkane ferrocenes, in the absence and in the presence of beta-cyclodextrins (betaCD). Electrode modification with ferrocene derivatives was achieved through a self-assembled monolayer (SAM)

Cytogenetic analysis of buccal cells from shoe-workers and pathology and anatomy laboratory workers exposed to n-hexane, toluene, methyl ethyl ketone and formaldehyde.

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People employed in the shoe manufacture and repair industry are at an increased risk for cancer, the strongest evidence being for nasal cancer and leukaemia. A possible causal role for formaldehyde is likely for cancer of the buccal cavity and nasopharynx. Exfoliated buccal cells are good source of

Theory of hydrophobicity: transient cavities in molecular liquids.

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Observation of the size distribution of transient cavities in computer simulations of water, n-hexane, and n-dodecane under benchtop conditions shows that the sizes of cavities are more sharply defined in liquid water but the most-probable-size cavities are about the same size in each of these

A moderate distortion of the `picket-fence' porphyrin (cryptand-222)potassium chlorido[meso-α,α,α,α-tetrakis(o-pivalamidophenyl)porphyrinato]ferrate(II) n-hexane monosolvate.

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As representative porphyrin model compounds, the structures of `picket-fence' porphyrins have been studied intensively. The title solvated complex salt {systematic name: (4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane)potassium(I)

Excess chemical potential of small solutes across water--membrane and water--hexane interfaces.

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The excess chemical potentials of five small, structurally related solutes, CH4, CH3F, CH2F2, CHF3, and CF4, across the water-glycerol 1-monooleate bilayer and water-hexane interfaces were calculated at 300, 310, and 340 K using the particle insertion method. The excess chemical potentials of

Oxidative ability and toxicity of n-hexane insoluble fraction of diesel exhaust particles.

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Diesel exhaust particles (DEP) are known to induce adverse biological responses such as inflammation of the airway. However, the relationship between the chemical characteristics of organic compounds adsorbed on DEP and their biological effects is not yet fully understood. In this study, the

Adsorption of n-hexane in zeolite-5A: a temperature-programmed desorption and IR-spectroscopic study.

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The adsorption and desorption of n-hexane over Zeolite-5A has been investigated as a function of loading using simultaneous Fourier transform infrared (FTIR)-temperature-programmed desorption (TPD) measurements. The TPD profiles show a second peak developing at lower temperatures when loading

Interactions of anesthetics with the water-hexane interface. A molecular dynamics study.

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The free energy profiles characterizing the transfer of nine solutes across the liquid-vapor interfaces of water and hexane and across the water-hexane interface were calculated from molecular dynamics simulations. Among the solutes were n-butane and three of its halogenated derivatives, as well as

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