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.
journal_name
Sci Repjournal_title
Scientific reportsauthors
Bonomi M,Camilloni C,Vendruscolo Mdoi
10.1038/srep31232subject
Has Abstractpub_date
2016-08-26 00:00:00pages
31232issn
2045-2322pii
srep31232journal_volume
6pub_type
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