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101.
Bingham RJ Findlay JB Hsieh SY Kalverda AP Kjellberg A Perazzolo C Phillips SE Seshadri K Trinh CH Turnbull WB Bodenhausen G Homans SW 《Journal of the American Chemical Society》2004,126(6):1675-1681
In the present study we examine the thermodynamics of binding of two related pyrazine-derived ligands to the major urinary protein, MUP-I, using a combination of isothermal titration calorimetry (ITC), X-ray crystallography, and NMR backbone (15)N and methyl side-chain (2)H relaxation measurements. Global thermodynamics data derived from ITC indicate that binding is driven by favorable enthalpic contributions, rather than the classical entropy-driven hydrophobic effect. Unfavorable entropic contributions from the protein backbone and side-chain residues in the vicinity of the binding pocket are partially offset by favorable entropic contributions at adjacent positions, suggesting a "conformational relay" mechanism whereby increased rigidity of residues on ligand binding are accompanied by increased conformational freedom of side chains in adjacent positions. The principal driving force governing ligand affinity and specificity can be attributed to solvent-driven enthalpic effects from desolvation of the protein binding pocket. 相似文献
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Eduard E. Karslyan Andrew I. Konovalov Alexandra O. Borissova Pavel V. Petrovskii Alexander R. Kudinov 《Mendeleev Communications》2012,22(4):189-191
The [2 + 2] photodimerization of the complex [(C5Me4CH2OMe)Ru(η6-C12H8)]+ under visible-light irradiation leads to a mixture of the head-to-head heptacyclene products [(μ-η6: η6-C24H16)Ru2(C5Me4CH2OMe)2]2+ (syn- and anti-) with the predominant formation of the syn-isomer; the structures of both isomers were established by X-ray diffraction analysis. 相似文献
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Abstract In quasi-homeotropic oriented liquid crystal cells, obtained by oblique SiO deposition on glass and surfactant added to the nematic, a continuous tilt angle versus temperature change followed by an abrupt surface transition was observed. At room temperature, the sign of the tilt angle measured from the normal to the surface depends on the SiO deposition angle. A model for the temperature dependence of the tilt angle is proposed. 相似文献
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Pharmacokinetics (PK) is a branch of pharmacology dedicated to the study of the time course of drug concentrations, from absorption to excretion from the body. PK dynamic models are often based on homogeneous, multi-compartment assumptions, which allow to identify the PK parameters and further predict the time evolution of drug concentration for a given subject. One key characteristic of these time series is their high variability among patients, which may hamper their correct stratification. In the present work, we address this variability by estimating the PK parameters and simultaneously clustering the corresponding subjects using the time series. We propose an expectation maximization algorithm that clusters subjects based on their PK drug responses, in an unsupervised way, collapsing clusters that are closer than a given threshold. Experimental results show that the proposed algorithm converges fast and leads to meaningful results in synthetic and real scenarios. 相似文献
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4-Alkynyl-3,4-dihydropyrimidin-2-(1H)-ones were synthesized by a one-pot reaction of propynals, ethyl acetoacetate, and urea. The yields of acetylenic dihydropyrimidinones depend significantly upon the propynal structure and catalyst type. A comparative study of the catalysts revealed an important advantage of polyphosphate ester in tetrahydrofuran in comparison with hydrochloric acid in methanol or trimethylchlorosilane in dimethylformamide, allowing the preparation of target compounds in good or moderate yields. 相似文献