A hierarchical Bayesian framework for force field selection in molecular dynamics simulations

DOI10.1098/RSTA.2015.0032MaRDI QIDQ2955840zbMATH OpenOpenAlexWikidataFDO

Authors

Publication date 13 January 2017

Published in Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1098/rsta.2015.0032

zbMATH Keywords

hierarchical Bayesian frameworkLaplace asymptotic approximationtransitional Markov chain Monte Carlo method

Mathematics Subject Classification ID

Applications of statistics to biology and medical sciences; meta analysis (62P10) Computational methods for problems pertaining to biology (92-08) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

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Cites work

• \(\Pi\)4U: a high performance computing framework for Bayesian uncertainty quantification of complex models
• Accurate Approximations for Posterior Moments and Marginal Densities
• Applied Bayesian hierarchical methods.
• Hierarchical Bayesian parameter estimation for cumulative prospect theory

Cited in

(3)

• Bayesian system identification based on hierarchical sparse Bayesian learning and Gibbs sampling with application to structural damage assessment
• A Bayesian framework for adaptive selection, calibration, and validation of coarse-grained models of atomistic systems
• Uncertainty quantification in MD simulations. II: Bayesian inference of force-field parameters

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