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PubMed · 10354416

Restoring low resolution structure of biological macromolecules from solution scattering using simulated annealing.

D I Svergun
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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.

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Biophysical PhenomenaBiophysicsComputer SimulationMacromolecular SubstancesModels, MolecularProtein ConformationProteinsScattering, RadiationSolutionsX-RaysJournal ArticleResearch Support, Non-U.S. Gov't

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D I Svergun. 1999. Restoring low resolution structure of biological macromolecules from solution scattering using simulated annealing.. https://doi.org/10.1016/s0006-3495(99)77443-6

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