Local Entropy in Proteins Article Swipe

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Patrick Senet , Adrien Guzzo , Patrice Delarue , Christophe Laforge , Gia G. Maisuradze , Jean‐Marie Heydel , Fabrice Neiers , Adrien Nicolaı̈ ·

YOU? · · 2025 · Open Access · · DOI: https://doi.org/10.26434/chemrxiv-2025-qcd4w-v2

Proteins populate dynamic ensembles, yet how temperature and mutations reshape them remains poorly understood. We introduce a local entropy metric that assigns each residue a Shannon entropy from a graph-based map of accessible substates, providing a continuous measure of structural complexity across folded, unfolded, and disordered states. In molecular dynamics simulations of the fast-folding gpW protein, the average local entropy shifts sharply near the melting point, yielding residue-specific entropy curves that cluster into distinct unfolding categories and revealing that the unfolding phase transition depends on the spatial scale used to describe amino acid environments. In simulations of $\alpha$-synuclein, an intrinsically disordered protein, variation of local entropy along the sequence at physiological temperature is highly heterogeneous and closely resembles that of gpW near its melting point; Parkinson’s disease mutations in $\alpha$-synuclein locally reduce entropy while perturbing distant regions. These results highlight how temperature and subtle perturbations, such as single-residue changes, remodel conformational ensembles. Local entropy correlates with NMR observables and provides a generalizable framework with broad potential applications beyond protein science.

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Type: preprint
Language: en
Landing Page: https://doi.org/10.26434/chemrxiv-2025-qcd4w-v2
PDF: https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/68a71a9823be8e43d6485077/original/local-entropy-in-proteins.pdf
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DOI: https://doi.org/10.26434/chemrxiv-2025-qcd4w-v2

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Title: Local Entropy in Proteins

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Type: preprint

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Language: en

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Publication year: 2025

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Publication date: 2025-08-25

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Authors: Patrick Senet, Adrien Guzzo, Patrice Delarue, Christophe Laforge, Gia G. Maisuradze, Jean‐Marie Heydel, Fabrice Neiers, Adrien Nicolaı̈

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Landing page: https://doi.org/10.26434/chemrxiv-2025-qcd4w-v2

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