title: Metadynamic metainference: Enhanced sampling of the metainference ensemble using metadynamics.
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.
authors: Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK.
authors: Massimiliano
authors: M
authors: Bonomi
authors: Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK.|Department of Chemistry and Institute for Advanced Study, Technische Universität München, Lichtenbergstrasse 4, D-85747 Garching, Germany.
authors: Carlo
authors: C
authors: Camilloni
authors: Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK.
authors: Michele
authors: M
authors: Vendruscolo
mesh_terms: D001499:Bayes Theorem; D004151:Dipeptides / Q000737:chemistry; D019277:Entropy; D046911:Macromolecular Substances / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D011506:Proteins / Q000737:chemistry*
chemical_list: D004151:Dipeptides; D046911:Macromolecular Substances; D011506:Proteins