Tolstova Anna P, Adzhubei Alexei A, Strelkova Maria A, Makarov Alexander A, Mitkevich Vladimir A
Engelhardt Institute of Molecular Biology, Russian Academy of Sciences, Vavilov str. 32, 119991 Moscow, Russia.
Washington University School of Medicine and Health Sciences, Washington, DC USA.
Biophys Rev. 2024 Nov 20;16(6):701-722. doi: 10.1007/s12551-024-01253-y. eCollection 2024 Dec.
The review deals with the application of Molecular Dynamics (MD) to the structure modeling of beta-amyloids (Aβ), currently classified as intrinsically disordered proteins (IDPs). In this review, we strive to relate the main advances in this area but specifically focus on the approaches and methodology. All relevant papers on the Aβ modeling are cited in the Tables in Supplementary Data, including a concise description of the applied approaches, sorted according to the types of the studied systems: modeling of the monomeric Aβ and Aβ aggregates. Similar sections focused according to the type of modeled object are present in the review. In the final part of the review, novel methods of general IDP modeling not confined to Aβ are described.
The online version contains supplementary material available at 10.1007/s12551-024-01253-y.
本综述探讨了分子动力学（MD）在β-淀粉样蛋白（Aβ）结构建模中的应用，Aβ目前被归类为内在无序蛋白（IDP）。在本综述中，我们努力阐述该领域的主要进展，但特别关注方法和手段。补充数据中的表格引用了所有关于Aβ建模的相关论文，包括对所应用方法的简要描述，并根据研究系统的类型进行分类：单体Aβ和Aβ聚集体的建模。综述中还设有根据建模对象类型划分的类似章节。在综述的最后部分，描述了不限于Aβ的通用IDP建模新方法。
在线版本包含可在10.1007/s12551-024-01253-y获取的补充材料。
