Looking at the Disordered Proteins through the Computational Microscope,ACS Central Science

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Looking at the Disordered Proteins through the Computational Microscope
ACS Central Science ( IF 12.7 ) Pub Date : 2018-03-22 00:00:00 , DOI: 10.1021/acscentsci.7b00626
Payel Das ₁ , Silvina Matysiak ₂ , Jeetain Mittal ₃

Affiliation

Intrinsically disordered proteins (IDPs) have attracted wide interest over the past decade due to their surprising prevalence in the proteome and versatile roles in cell physiology and pathology. A large selection of IDPs has been identified as potential targets for therapeutic intervention. Characterizing the structure–function relationship of disordered proteins is therefore an essential but daunting task, as these proteins can adapt transient structure, necessitating a new paradigm for connecting structural disorder to function. Molecular simulation has emerged as a natural complement to experiments for atomic-level characterizations and mechanistic investigations of this intriguing class of proteins. The diverse range of length and time scales involved in IDP function requires performing simulations at multiple levels of resolution. In this Outlook, we focus on summarizing available simulation methods, along with a few interesting example applications. We also provide an outlook on how these simulation methods can be further improved in order to provide a more accurate description of IDP structure, binding, and assembly.

中文翻译：

通过计算显微镜观察失序的蛋白质

在过去的十年中，内在无序的蛋白质（IDP）引起了人们的广泛兴趣，这是由于其在蛋白质组中的广泛流行以及在细胞生理学和病理学中的多种作用。大量的国内流离失所者已被确定为治疗干预的潜在目标。因此，表征无序蛋白的结构-功能关系是一项必不可少的艰巨任务，因为这些蛋白可以适应瞬时结构，因此需要一种新的范式来将结构障碍与功能联系起来。分子模拟已经成为对这种有趣的蛋白质进行原子级表征和机理研究的自然补充。IDP功能涉及的长度和时间范围的不同范围要求在多个分辨率级别上执行仿真。在此Outlook中，我们着重于总结可用的仿真方法以及一些有趣的示例应用程序。我们还展望了如何进一步改进这些仿真方法，以提供对IDP结构，绑定和组装的更准确描述。

更新日期：2018-03-22

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