Restoring low resolution structure of biological macromolecules from solution scattering using simulated annealing
Restoring low resolution structure of biological macromolecules from solution scattering using simulated annealing
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DOI：
10.1016/s0006-3495(99)77443-6
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发表时间：
1999-06-01
影响因子：
3.4
通讯作者：
Svergun, DI
中科院分区：
文献类型：
--
作者：
Svergun, DI
提出了一种方法来恢复混沌取向粒子（例如，溶液中的生物大分子）的各向同性散射。由密集堆积的虚拟原子构建的颗粒的多相模型的特征在于将原子分配给特定相或溶剂的配置向量。模拟退火是用来找到一个配置，适合的数据，同时最大限度地减少界面面积。该方法的应用说明了恢复的核糖体样的模型结构，更现实的几种蛋白质的形状从实验的X-射线散射数据的测定。
A method is proposed to restore ab initio low resolution shape and internal structure of chaotically oriented particles (e.g., biological macromolecules in solution) from isotropic scattering. A multiphase model of a particle built from densely packed dummy atoms is characterized by a configuration vector assigning the atom to a specific phase or to the solvent. Simulated annealing is employed to find a configuration that fits the data while minimizing the interfacial area. Application of the method is illustrated by the restoration of a ribosome-like model structure and more realistically by the determination of the shape of several proteins from experimental x-ray scattering data.