Inference of structure ensembles of flexible biomolecules from sparse, averaged data.
basic_science · Level V
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- Record sourced from PubMed, PMID 24244505.
- Also identified by DOI 10.1371/journal.pone.0079439 and PMC identifier PMC2902450.
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Abstract
We present the theoretical foundations of a general principle to infer structure ensembles of flexible biomolecules from spatially and temporally averaged data obtained in biophysical experiments. The central idea is to compute the Kullback-Leibler optimal modification of a given prior distribution τ(x) with respect to the experimental data and its uncertainty. This principle generalizes the successful inferential structure determination method and recently proposed maximum entropy methods. Tractability of the protocol is demonstrated through the analysis of simulated nuclear magnetic resonance spectroscopy data of a small peptide.