Browsing by Author "Spiess, Antje"

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    Modeling of biocatalytic reactions: a workflow for model calibration, selection, and validation using Bayesian statistics
    (2019) Eisenkolb, Ina; Jensch, Antje; Eisenkolb, Kerstin; Kramer, Andrei; Buchholz, Patrick C. F.; Pleiss, Jürgen; Spiess, Antje; Radde, Nicole
    We present a workflow for kinetic modeling of biocatalytic reactions which combines methods from Bayesian learning and uncertainty quantification for model calibration, model selection, evaluation, and model reduction in a consistent statistical frame-work. Our workflow is particularly tailored to sparse data settings in which a considerable variability of the parameters remains after the models have been adapted to available data, a ubiquitous problem in many real-world applications. Our workflow is exemplified on an enzyme-catalyzed two-substrate reaction mechanism describing the symmetric carboligation of 3,5-dimethoxy-benzaldehyde to (R)-3,3',5,5'-tetramethoxybenzoin catalyzed by benzaldehyde lyase from Pseudomonas fluorescens. Results indicate a substrate-dependent inactivation of enzyme, which is in accordance with other recent studies.