Bayesian model aggregation for ensemble-based estimates of protein pKa values.

Abstract

This article investigates an ensemble-based technique called Bayesian Model Averaging (BMA) to improve the performance of protein amino acid pKa predictions. Structure-based pKa calculations play an important role in the mechanistic interpretation of protein structure and are also used to determine a wide range of protein properties. A diverse set of… (More)
DOI: 10.1002/prot.24390

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