Self‐assembling and molecular folding are ubiquitous in Nature: they drive the organization of systems ranging from living creatures to DNA molecules. Elucidating the complex dynamics underlying these phenomena is of crucial importance. However, a tool for the analysis of the various phenomena involved in protein/peptide aggregation is still missing. Here, an innovative software is developed and validated for the identification and visualization of b‐structuring and b‐sheet formation in both simulated systems and crystal structures of proteins and peptides. The novel software suite, dubbed Morphoscanner, is designed to identify and intuitively represent b‐structuring and b‐sheet formation during molecular dynamics trajectories, paying attention to temporary strand‐strand alignment, suboligomer formation and evolution of local order. Self‐assembling peptides (SAPs) constitute a promising class of biomaterials and an interesting model to study the spontaneous assembly of molecular systems in vitro. With the help of coarse‐grained molecular dynamics the self‐assembling of diverse SAPs is simulated into molten aggregates. When applied to these systems, Morphoscanner highlights different b‐structuring schemes and kinetics related to SAP sequences. It is demonstrated that Morphoscanner is a novel versatile tool designed to probe the aggregation dynamics of self‐assembling systems, adaptable to the analysis of differently coarsened simulations of a variety of biomolecules.

中文翻译：

---

通过形态扫描仪阐明自组装肽聚集：蛋白质-肽结构表征的新工具

自组装和分子折叠在自然界中无处不在：它们驱动从生物到 DNA 分子等系统的组织。阐明这些现象背后的复杂动力学至关重要。然而，仍然缺少用于分析蛋白质/肽聚集所涉及的各种现象的工具。在此，开发并验证了一种创新软件，用于识别和可视化模拟系统以及蛋白质和肽晶体结构中的b结构和b折叠形成。这种新颖的软件套件被称为 Morphoscanner，旨在识别并直观地表示分子动力学轨迹过程中的b结构和b折叠形成，关注临时链-链排列、亚低聚物形成和局部有序的演化。自组装肽（SAP）是一类有前途的生物材料，也是研究体外分子系统自发组装的有趣模型。在粗粒分子动力学的帮助下，不同 SAP 的自组装被模拟成熔融聚集体。当应用于这些系统时，Morphscanner 突出显示了与 SAP 序列相关的不同b结构方案和动力学。事实证明，Morphoscanner 是一种新颖的多功能工具，旨在探测自组装系统的聚集动力学，适用于分析各种生物分子的不同粗化模拟。