Naslov
CARON – Average RMSD of NMR structure ensembles

Autori
Šikić, Krešimir ; Carugo, Oliviero

Izvornik
Bioinformation (0973-8894) 4 (2009), 3;

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
CARON; Bioinformatics software; conformational homogeneity; superposition; Root-Mean-Square Deviation; Protein Data Bank; NMR spectroscopy

Sažetak
The NMR protein structures are often deposited in the Protein Data Bank as ensembles of models that agree with the experimental restraints. Information about stereochemical variability and the molecular flexibility can be obtained by systematic comparison of all models. Here we describe CARON, a software that allows the computation of the root-mean-square-distances between equivalent atoms and residues in all models and introduces these values into the occupancy and the B-factor fields of PDB-formatted files. This tool allows the user to both get a quantitative estimation of the conformational homogeneity of the models and to exploit this information in common computer graphics programs.

Izvorni jezik
Engleski

Znanstvena područja
Biologija, Računarstvo

POVEZANOST RADA