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© Research
Publication : Scientific reports

Metadynamic metainference: Enhanced sampling of the metainference ensemble using metadynamics

Scientific Fields
Diseases
Organisms
Applications
Technique

Published in Scientific reports - 26 Aug 2016

Bonomi M, Camilloni C, Vendruscolo M

Link to Pubmed [PMID] – 27561930

Sci Rep 2016 08;6:31232

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.

https://www.ncbi.nlm.nih.gov/pubmed/27561930