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Review Article

吡喃糖型碳水化合物几何约束的一致性:现代字典生成器-综述

卷 29, 期 7, 2022

发表于: 02 September, 2021

页: [1193 - 1207] 页: 15

弟呕挨: 10.2174/0929867328666210902140754

open access plus

摘要

大分子约束细化是当今提高原子结构模型与实验数据一致性的最常用方法。约束字典是该方法成功背后的关键工具，它允许微调几何属性，例如原子之间的距离和角度，超出简单的预期。字典生成器可以提供来自不同来源的约束目标估计，从完全理论到实验以及两者之间的任何组合。碳水化合物是立体化学复杂的生物分子，并且以其吡喃糖形式具有明确的构象偏好。因此，它们给字典生成器带来了独特的问题，并且在本研究过程中，需要软件开发人员特别注意。将讨论约束生成器之间的功能差异，以及使用不同软件设计实现一致结果的过程。该研究将总结一系列实际考虑，以及使用讨论的改进软件替代方案生成新的约束字典的建议。

关键词: 几何约束、环状构象、吡喃糖、结构生物学、字典、细化

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