使用模拟退火从溶液散射中恢复生物大分子的低分辨率结构。
Restoring low resolution structure of biological macromolecules from solution scattering using simulated annealing.
作者信息
Svergun D I
机构信息
European Molecular Biology Laboratory, Hamburg, Germany and Institute of Crystallography, Russian Academy of Sciences, Moscow, Russia.
出版信息
Biophys J. 1999 Jun;76(6):2879-86. doi: 10.1016/S0006-3495(99)77443-6.
Abstract
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.
摘要
提出了一种从各向同性散射中从头恢复混沌取向粒子（例如溶液中的生物大分子）的低分辨率形状和内部结构的方法。由紧密堆积的虚拟原子构建的粒子多相模型的特征在于一个配置向量，该向量将原子分配到特定相或溶剂中。采用模拟退火来找到一个既能拟合数据又能使界面面积最小化的配置。通过核糖体样模型结构的恢复以及更实际地通过从实验X射线散射数据确定几种蛋白质的形状来说明该方法的应用。
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