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cosmos/dl proline
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Application of a computational model of natural deep eutectic solvents utilizing the COSMO-RS approach for screening of solvents with high solubility of rutin.
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The screening of natural deep eutectic solvents (NADES) to identify those with the ability to strongly solvate rutin was conducted using the COSMO-RS methodology. A NADES model was constructed that took into account the possible ionic and neutral forms of its constituents. The distributions of all
Conformational study and enantioselective, regiospecific syntheses of novel aminoxy trans-proline analogues derived from an acylnitroso Diels-Alder cycloaddition.
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The cis/trans isomerization of the proline amide bond has many implications in biological processes. The conformations of representative acylnitroso-derived proline analogues derived from cyclopentadiene were shown to exist exclusively as the E or trans conformation in CD2Cl2. The energetically
Ab initio quantum mechanical models of peptide helices and their vibrational spectra.
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Structural parameters for standard peptide helices (alpha, 3(10), 3(1) left-handed) were fully ab initio optimized for Ac-(L-Ala)(9)-NHMe and for Ac-(L-Pro)(9)-NHMe (poly-L-proline-PLP I and PLP II-forms), in order to better understand the relative stability and minimum energy geometries of these
Alterations in bone forming cells due to reduced weight bearing.
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A reduction in new bone formation occurred as a result of space flight (Cosmos 1129) and in the suspended animal model of Morey-Holton. Our results indicate that alkaline phosphatase activity of the bone forming cells is also reduced under these conditions, and the cells in the diaphysis are more
Time dependent density functional theory modeling of chiroptical properties of small amino acids in solution.
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Time dependent density functional theory (TDDFT) and the conductor-like screening model (COSMO) of solvation were used to model the specific rotation and optical rotatory dispersion (ORD) of alanine, proline and serine solutions. Zwitterionic, cationic and anionic forms of amino acids were
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