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February 21, 2026Biophysical Journal

BPS2026 – On the peripheral surface information entropy of globular protein-peptide complexes

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Authors

TGTyler GrearDJDonald J. Jacobs

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Overview

This research demonstrates that peripheral surface information entropy links binding energy in protein-peptide systems, suggesting predictive modeling pathways.

Key Points

  • This research aims to explore how peripheral surface information entropy influences protein-peptide interactions.
  • Introduced peripheral surface information entropy as a measure of surface variability.
  • Performed energy-directed molecular docking using HADDOCK3.
  • Conducted explicit-solvent molecular dynamics simulations to assess binding configurations.
  • Identified low entropy Ɲ-states indicating favorable apolar/charged configurations.
  • Dominant Ɲ-states were consistent across various peptide types and receptor systems.
  • Experimental validation from WW domains corroborated theoretical findings of NIS modes.

Cite This Study

Grear et al. (2026) studied this question.

synapsesocial.com/papers/69990de85b97ab4c14ac2a54https://doi.org/10.1016/j.bpj.2025.11.469
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