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1.
There is a high correlation between molecular surface area (TSA) of triorganotin and triorganolead compounds and their toxicity towards a bacterium (Escherichia coli) and an alga (Selenastrum capricornutum). Parallel attempts to correlate other Group IVA organometals incorporating silicon or germanium were unsuccessful. It was further demonstrated, however, that a high correlation was obtainable between certain series of compounds with the same organic substituent but different metal centers involving all Group IVA elements. In both instances, the inability to obtain a quantitative structure-activity relationship (QSAR) for all systems studied appears to be a function of the solubility of the compounds. While organotin TSA values have been found to correlate well with their toxicities toward various organisms, this study clearly suggests that this type of QSAR can be readily extended to include other organometal systems, provided that there is no solubility problem and the toxicity is a function of the hydrophobicity of the organometal compounds. 相似文献
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Recent research has demonstrated that in a simulated flue gas stream containing NO(2) and SO(2) elemental mercury is initially captured on a carbon or manganese oxide sorbent. After approximately an hour, however, mercury breaks through relatively rapidly, and the volatile form of mercury emitted is an oxidized species. The volatile mercury species emitted from a granular MnO(2) sorbent was trapped in an impinger containing cold acetonitrile. Subsequent evaporation of 95% of the acetonitrile in a Kuderna-Danish apparatus and gas chromatography (GC) of the concentrate resulted in a single mercury-containing GC peak at 5.5 min; the retention time and mass spectrum of this compound matched exactly those of a standard mercury(II) nitrate hydrate, Hg(NO(3))(2).H(2)O dissolved in acetonitrile. The volatile mercury component analyzed from injection of this standard solution was shown to be a form of methylmercury that is produced in the GC column by reaction of the highly reactive mercury nitrate with the methylsiloxane GC phase. Because the on-column derivatization reaction seems to be unique to mercury nitrate, the GC-MS (gas chromatography-mass spectroscopic) analysis provides strong evidence for identification of the trapped oxidized mercury species as mercury nitrate although, because the nitrate becomes detached from the mercury atom in the on-column reaction, the identity is not proven. 相似文献
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Dudkin VY Orlova M Geng X Mandal M Olson WC Danishefsky SJ 《Journal of the American Chemical Society》2004,126(31):9560-9562
Synthetic gp120331-335 glycopeptide fragments carrying hybrid and high-mannose type N-linked glycans were evaluated for binding to broadly neutralizing antibody 2G12 using surface plasmon resonance technology. None of the hybrid-type constructs demonstrated binding to 2G12. In the high-mannose series, the "Cys dimer" construct, presenting two undecasaccharide glycans, showed significantly higher binding than the Cys-protected monomer. The binding of the dimeric structure was further investigated in competition with recombinant gp120. The data suggest that gp120 and its designed synthetic epitope construct bind to the same site on 2G12. 相似文献
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Implicit solvent methods have become popular tools in the field of protein dynamics simulations, yet evaluation of their validity has been primarily limited to comparisons with experimental and theoretical data for small molecules. In this paper, we use a recently developed hybrid explicit/implicit solvent methodology to evaluate the accuracy of several Poisson-based implicit solvent models. Specifically, we focus on the calculation of electrostatic solvation free energies of various fixed conformations for two proteins. We show that, among various dielectric boundary definitions, the Lee-Richards molecular surface has the best agreement with hybrid solvent results. Furthermore, certain modifications of the molecular surface Poisson protocol provide varied results. For instance, simple modifications of atomic radii on charged residues generally improve absolute errors but do not significantly reduce relative errors among conformations. On the other hand, using a water-probe radius of 1.0 A, as opposed to the standard value of 1.4 A, to generate the molecular surface, moderately improves both absolute and relative results. 相似文献
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The physicochemical surface characteristics and interfacial behavior of two strains of Brevibacterium linens (BL-MGE and BL-9174), that may enhance cheese flavor, were assessed. Cell surface hydrophobicity was determined by measuring the contact angle of a variety of polar and non-polar wetting agents on lawns of the bacterial cells. The contact angles obtained were used to calculate the cell surface free energy components γLW, γAB, γ+ and γ−. The Lifshitz van der Waals component and the Lewis acid-base component were approximately 35 mJ m−2 and 22 mJ m−2, respectively, for both strains. Under conditions of physiological pH and low ionic strength, neither strain exhibited affinity for an octyl ligand in hydrophobic interaction chromatography. This occurred despite a favorable free energy of interfacial interaction which was attributable almost entirely to favorable acid-base interactions between cells and octyl-sepharose. The nature of surface functional groups was evaluated using X-ray photoelectron spectroscopy. Excluding H, the mean percentage of atomic fraction for C, O, N and P for BL-MGE was 57.7, 37.8, 3.9 and 0.6%, respectively and 61.0, 31.8, 7.0 and 0.2%, respectively for BL-9174. 相似文献
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