Data di Pubblicazione:
2017
Citazione:
Integrative structural and dynamical biology with PLUMED-ISDB / M. Bonomi, C. Camilloni. - In: BIOINFORMATICS. - ISSN 1367-4803. - 33:24(2017 Dec 15), pp. 3999-4000. [10.1093/bioinformatics/btx529]
Abstract:
Accurate structural models of biological systems can be obtained by properly combining experimental data with a priori physico-chemical knowledge. Here we present PLUMED-ISDB, an open-source, freely-available module of the popular PLUMED library, which enables the simultaneous determination of structure and dynamics of conformationally heterogeneous systems by integrating experimental data with a priori information. This integration is achieved using metainference, a general Bayesian framework that accounts for both noise in the data and their ensemble-averaged nature. PLUMED-ISDB implements different types of experimental data, such as several NMR observables, FRET, SAXS and cryo-electron microscopy data, and enables modelling structure and dynamics of individual proteins, protein complexes, membrane proteins, RNA and DNA, using a variety of enhanced sampling methods and resolutions of the system.
Tipologia IRIS:
01 - Articolo su periodico
Elenco autori:
M. Bonomi, C. Camilloni
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