Rapid, Precise, and Reproducible Prediction of Peptide–MHC Binding Affinities from Molecular Dynamics That Correlate Well with Experiment

Abstract excerpt

The presentation of potentially pathogenic peptides by major histocompatibility complex (MHC) molecules is one of the most important processes in adaptive immune defense. Prediction of peptide-MHC (pMHC) binding affinities is therefore a principal objective of theoretical immunology. Machine learning techniques achieve good results if substantial experimental training data are available. Approaches based on...

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