Computational structural biology aims to accurately predict biomolecular complexes with AlphaFold 3 spearheading the field. However, challenges loom for structural analysis, especially when complex assemblies such as the pyruvate dehydrogenase complex (PDHc), which catalyzes the link reaction in cellular respiration, are studied. PDHc subcomplexes are challenging to predict, particularly interactions involving weaker, lower-affinity subcomplexes. Supervised modeling, i.e., integrative structural biology, will continue to play a role in fine-tuning this type of prediction (e.g., removing clashes, rebuilding loops/disordered regions, and redocking interfaces). 3D analysis of endogenous metabolic complexes continues to require, in addition to AI, precise and multi-faceted interrogation methods.

中文翻译：

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人性化：利用 AlphaFold 3 分析内源代谢物的结构


计算结构生物学旨在通过 AlphaFold 3 引领该领域准确预测生物分子复合物。然而，结构分析面临着挑战，特别是在研究复杂的组装体时，例如催化细胞呼吸中的链接反应的丙酮酸脱氢酶复合物（PDHc）。 PDHc 子复合物很难预测，特别是涉及较弱、亲和力较低的子复合物的相互作用。监督建模，即综合结构生物学，将继续在微调此类预测中发挥作用（例如，消除冲突、重建循环/无序区域和重新对接界面）。除了人工智能之外，内源代谢复合物的 3D 分析仍然需要精确和多方面的询问方法。