Metadynamic Metainference: Enhanced Sampling of the Metainference Ensemble Using Metadynamics

Overview

Journal Sci Rep

Specialty Science

Date 2016 Aug 27

PMID 27561930

Citations 24

Authors

Massimiliano Bonomi

Carlo Camilloni

Michele Vendruscolo

Affiliations

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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.

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