Computational Study of Caspian Sea Nodularin

机译：里海结节藻素的计算研究

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Geometry, and ~(13)C NMR chemical shielding tensors of nodularin from Caspian sea were determined via density functional theory. We optimized the structure using B3LYP/cc-PvDZ approach. According to computational results, the most striking structural feature of nodularin is the saddle-shaped backbone with the Ada side chain protruding behind it. However, this feature is in good agreement with most of the published 3D structures of both hepta and penta peptides. In addition, study of the trends in ~(13)C chemical shielding isotropy, a_(iso) and anisotropy, Actrnvalues are explained in terms of the both geometrical and electronic effects. We anticipate that the results presented here stimulate further interest in structural studies of nodularin from Nodularia spumigena of Caspian sea by ~(13)C NMR spectroscopy and encourage the future use of quantum chemical approach for analysis of spectra from nodularin. Key-Words: - Caspian; Nodularin; Cyanobacteria; DFT calculation, ~(13)C NMR, chemical shielding

机译：通过密度泛函理论确定了里海的结核菌的几何形状和〜（13）C NMR化学屏蔽张量。我们使用B3LYP / cc-PvDZ方法优化了结构。根据计算结果，结节霉素最引人注目的结构特征是鞍形骨架，其Ada侧链突出于其后。但是，此功能与七肽和五肽中大多数已发布的3D结构都非常吻合。此外，从几何和电子效应的角度解释了〜（13）C化学屏蔽各向同性，α_（iso）和各向异性，Actrn值的趋势。我们预计，此处介绍的结果将激发〜（13）C NMR光谱对里海产海绵状结节根瘤菌的结构研究的进一步兴趣，并鼓励将来使用量子化学方法分析结节菌素的光谱。关键词：-里海；结节霉素;蓝细菌; DFT计算，〜（13）C NMR，化学屏蔽

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《Advances in biomedical research》|2010年|p.452-454|共3页
会议地点 Cambridge(GB);Cambridge(GB);Cambridge(GB);Cambridge(GB);Cambridge(GB);Cambridge(GB)
作者
Fatemeh Elmi; Maryam Mitra Elmi;
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作者单位

Water Research InstituternCaspian Sea National Research CenterrnP.O.Box:48157-16136, Sari-Mazandaran, IRAN;

Babol University of Medical SciencesrnCellular Molecular Biology Research Center Paramedical DepartmentrnBabol-Mazandaran, IRAN;

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正文语种 eng
中图分类生物医学工程;
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4. Computational Study of Caspian Sea Nodularin [C] . Fatemeh Elmi, Maryam Mitra Elmi WSEAS International Conference on Mathematical Biology and Ecology . 2010

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Computational Study of Caspian Sea Nodularin

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