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首页> 外文期刊>Environmental Science & Technology >Computational Design of Biomimetic Phosphate Scavengers
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Computational Design of Biomimetic Phosphate Scavengers

机译：仿生磷酸盐清除剂的计算设计

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摘要

Phosphorus has long been the target of much research, but in recent years the focus has shifted from being limited only to reducing its detrimental environmental impact, to also looking at how it is linked to the global food security. Therefore, the interest in finding novel techniques for phosphorus recovery, as well as improving existing techniques, has increased. In this study we apply a hybrid simulation approach of molecular dynamics and quantum mechanics to investigate the binding modes of phosphate anions by a small intrinsically disordered peptide. Our results confirm that the conformational ensemble of the peptide is significantly changed, or stabilized, by the binding of phosphate anions and that binding does not take place purely as a result of a stable P-loop binding nest, but rather that multiple binding modes may be involved. Such small synthetic peptides capable of binding phosphate could be the starting point of new novel technological approaches toward phosphorus recovery, and they represent an excellent model system for investigating the nature and dynamics of functional de novo designed intrinsically disordered proteins.
机译：长期以来，磷一直是许多研究的目标，但近年来的重点已从仅从减少磷对环境的不利影响转移到研究磷与全球粮食安全的关系上。因此，人们对寻找用于磷回收的新技术以及改进现有技术的兴趣增加了。在这项研究中，我们应用分子动力学和量子力学的混合模拟方法来研究一种小的内在无序肽与磷酸根阴离子的结合模式。我们的结果证实，肽的构象整体被磷酸根阴离子的结合显着改变或稳定，并且结合不是纯粹由于稳定的P环结合巢而发生的，而是多种结合方式参与其中。这种能够结合磷酸盐的小合成肽可能是新的磷回收新技术方法的起点，它们代表了研究功能性从头设计的内在无序蛋白的性质和动力学的出色模型系统。

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  • 来源
    《Environmental Science & Technology》 |2015年第16期|9469-9478|共10页
  • 作者

    Mathias F. Gruber; Elizabeth Wood; Sigurd Truelsen; Thomas Ostergaard; Claus Helix-Nielsen;

  • 作者单位

    The Biomimetic Membrane Group, Department of Environmental Engineering, Technical University of Denmark, DK 2800 Kgs. Lyngby Denmark;

    The Biomimetic Membrane Group, Department of Environmental Engineering, Technical University of Denmark, DK 2800 Kgs. Lyngby Denmark;

    The Biomimetic Membrane Group, Department of Environmental Engineering, Technical University of Denmark, DK 2800 Kgs. Lyngby Denmark;

    The Biomimetic Membrane Group, Department of Environmental Engineering, Technical University of Denmark, DK 2800 Kgs. Lyngby Denmark;

    The Biomimetic Membrane Group, Department of Environmental Engineering, Technical University of Denmark, DK 2800 Kgs. Lyngby Denmark ,University of Maribor, Faculty of Chemistry and Chemical Engineering, Smetanova ulica 17, SI-2000 Maribor, Slovenia;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);美国《化学文摘》(CA);
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