Metadynamic metainference : enhanced sampling of the metainference ensemble using metadynamics
Articolo
Data di Pubblicazione:
2016
Citazione:
Metadynamic metainference : enhanced sampling of the metainference ensemble using metadynamics / M. Bonomi, C. Camilloni, M. Vendruscolo. - In: SCIENTIFIC REPORTS. - ISSN 2045-2322. - 6:1(2016), pp. 31232.1-31232.11. [10.1038/srep31232]
Abstract:
Accurate and precise structural ensembles of proteins and macromolecular complexes can be obtained with metainference, a recently proposed Bayesian inference method that integrates experimental information with prior knowledge and deals with all sources of errors in the data as well as with sample heterogeneity. The study of complex macromolecular systems, however, requires an extensive conformational sampling, which represents a separate challenge. To address such challenge and to exhaustively and efficiently generate structural ensembles we combine metainference with metadynamics and illustrate its application to the calculation of the free energy landscape of the alanine dipeptide.
Tipologia IRIS:
01 - Articolo su periodico
Keywords:
Multidisciplinary
Elenco autori:
M. Bonomi, C. Camilloni, M. Vendruscolo
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