Integrating Molecular Simulation and Experimental Data: A Bayesian/Maximum Entropy Reweighting Approach

Research output: Chapter in Book/Report/Conference proceedingBook chapterResearchpeer-review

We describe a Bayesian/Maximum entropy (BME) procedure and software to construct a conformational ensemble of a biomolecular system by integrating molecular simulations and experimental data. First, an initial conformational ensemble is constructed using, for example, Molecular Dynamics or Monte Carlo simulations. Due to potential inaccuracies in the model and finite sampling effects, properties predicted from simulations may not agree with experimental data. In BME we use the experimental data to refine the simulation so that the new conformational ensemble has the following properties: (1) the calculated averages are close to the experimental values taking uncertainty into account and (2) it maximizes the relative Shannon entropy with respect to the original simulation ensemble. The output of this procedure is a set of optimized weights that can be used to calculate other properties and distributions of these. Here, we provide a practical guide on how to obtain and use such weights, how to choose adjustable parameters and discuss shortcomings of the method.

Original languageEnglish
Title of host publicationStructural Bioinformatics : Methods and Protocols
EditorsZoltán Gáspári
Number of pages22
PublisherHumana Press
Publication date2020
Pages219-240
ISBN (Print)978-1-0716-0269-0
ISBN (Electronic)978-1-0716-0270-6
DOIs
Publication statusPublished - 2020
SeriesMethods in Molecular Biology
Volume2112
ISSN1064-3745

    Research areas

  • Conformational ensemble, Integrative structural biology, MD simulations

ID: 238000139