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首页> 外文期刊>Journal of Crystal Growth >Crystal habits of cubic insulin from porcine pancreas and evaluation of intermolecular interactions by macrobond and EET analyses
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Crystal habits of cubic insulin from porcine pancreas and evaluation of intermolecular interactions by macrobond and EET analyses

机译：猪胰腺立方胰岛素的晶体习性以及大键和EET分析的分子间相互作用

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摘要

Experimental and theoretical investigations of the crystal growth of cubic insulin from porcine pancreas were carried out. Three different crystal habits, cube, cube and dodecahedron, and rhombic dodecahedron forms, were obtained. Judging from the results of macroseeding, the most stable of these forms would be the rhombic dodecahedron surrounded by {110} faces. Molecular interactions in the crystal were evaluated by the macrobond analysis and electrostatic energy of transfer (EET) analysis. The calculated surface energy of {110} was lower than {100} by around 40%, which was consistent with the experimental results. Atomic EET supported the macrobond analysis, where the number of hydrogen bonds was primarily evaluated. At the same time, it was suggested that the parameters of the interaction energies of electrically neutral pairs would be smaller than those of charged pairs. The contribution from the bound water molecules to the crystal stabilization was discussed.
机译：进行了猪胰腺立方胰岛素晶体生长的实验和理论研究。获得了三种不同的晶体习性，立方，立方和十二面体以及菱形十二面体形式。从宏观播种的结果来看，这些形式中最稳定的是被{110}面包围的菱形十二面体。通过宏观键分析和静电转移能量（EET）分析来评估晶体中的分子相互作用。 {110}的计算表面能比{100}低约40％，与实验结果一致。原子能EET支持宏观键分析，该分析主要评估氢键的数量。同时，建议电中性对的相互作用能的参数小于带电对的相互作用能的参数。讨论了结合水分子对晶体稳定的贡献。

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