Using surface envelopes for discrimination of molecular models
| Autor: | Russ B. Altman, Jonathan M. Dugan |
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| Rok vydání: | 2003 |
| Předmět: |
Models
Molecular Molecular model Protein Conformation Score Perturbation (astronomy) Crystallography X-Ray Biochemistry Article Plant Viruses Root mean square Structure-Activity Relationship Least-Squares Analysis Databases Protein Molecular Biology Mathematics Fitness function Models Statistical Proteins Reproducibility of Results Oryza Data structure Protein Structure Tertiary Crystallography Models Chemical Iterated function Principal component analysis Algorithm Sequence Alignment Algorithms |
| Zdroj: | Protein science : a publication of the Protein Society. 13(1) |
| ISSN: | 0961-8368 |
| Popis: | Shape information about macromolecules is increasingly available but is difficult to use in modeling efforts. We demonstrate that shape information alone can often distinguish structural models of biological macromolecules. By using a data structure called a surface envelope (SE) to represent the shape of the molecule, we propose a method that generates a fitness score for the shape of a particular molecular model. This score correlates well with root mean squared deviation (RMSD) of the model to the known test structures and can be used to filter models in decoy sets. The scoring method requires both alignment of the model to the SE in three-dimensional space and assessment of the degree to which atoms in the model fill the SE. Alignment combines a hybrid algorithm using principal components and a previously published iterated closest point algorithm. We test our method against models generated from random atom perturbation from crystal structures, published decoy sets used in structure prediction, and models created from the trajectories of atoms in molecular modeling runs. We also test our alignment algorithm against experimental electron microscopic data from rice dwarf virus. The alignment performance is reliable, and we show a high correlation between model RMSD and score function. This correlation is stronger for molecular models with greater oblong character (as measured by the ratio of largest to smallest principal component). |
| Databáze: | OpenAIRE |
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