Accuracy of the developed polarizability model on much larger biomolecules

Ascertain the predictive accuracy of the TNEP-based polarizability model developed in this work, which was trained on amino acids and short peptides, when applied to much larger biomolecules such as proteins.

Background

The paper develops and benchmarks TNEP and SA-GPR polarizability models for amino acids and small peptides and demonstrates good agreement with experiments and density functional theory for these systems.

While results for small peptides are encouraging, the authors explicitly state that the accuracy of their model for much larger molecules remains unknown, underscoring a remaining gap before routine application to proteins.