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.

journal_name

Sci Rep

journal_title

Scientific reports

authors

Bonomi M,Camilloni C,Vendruscolo M

doi

10.1038/srep31232

subject

Has Abstract

pub_date

2016-08-26 00:00:00

pages

31232

issn

2045-2322

pii

srep31232

journal_volume

6

pub_type

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