用电子密度引导生成蛋白构象集合，还原真实动态结构。
Generative modeling of protein ensembles guided by crystallographic electron densities
- 基于晶体电子密度，非独立同分布方式引导生成蛋白构象
- 准确复现单晶数据中复杂的多模态主链构象变化
- 适合研究蛋白动态行为的结构生物学家
蛋白质具有动态特性，呈现多种构象的集合。这种构象异质性会反映在X射线晶体学实验获得的原始电子密度数据中。将蛋白构象集合拟合到这些数据是一个困难且病态的逆问题。我们提出一种非独立同分布的构象集合引导方法，利用现有蛋白结构生成模型，成功实现了对某些单晶测量中复杂多模态交替蛋白主链构象的精确恢复。
原文摘要 · Abstract (English)
Proteins are dynamic, adopting ensembles of conformations. The nature of this conformational heterogenity is imprinted in the raw electron density measurements obtained from X-ray crystallography experiments. Fitting an ensemble of protein structures to these measurements is a challenging, ill-posed inverse problem. We propose a non-i.i.d. ensemble guidance approach to solve this problem using existing protein structure generative models and demonstrate that it accurately recovers complicated multi-modal alternate protein backbone conformations observed in certain single crystal measurements.
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