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SITH: A quantum-chemical framework for predicting bond destabilization in stretched molecules.

Daniel Sucerquia^1,2,3, Mikaela Farrugia⁴, Benedikt Rennekamp^1,3,5

¹Heidelberg Institute for Theoretical Studies, Heidelberg 69118, Germany.

The Journal of Chemical Physics

|June 15, 2026

Summary

This summary is machine-generated.

We developed a new method, SITH, to precisely predict where mechanical forces break chemical bonds in molecules. This tool reveals how different amino acids like proline and glycine respond uniquely to stretching, improving polymer rupture predictions.

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Area of Science:

Chemistry
Biophysics
Computational Science

Background:

Mechanical forces can destabilize chemical bonds in polymers.
Predicting energy concentration within stretched molecules is challenging.

Purpose of the Study:

Introduce SITH (Splitting Intramolecular Tension due to stretcHing) for energy decomposition in stretched molecules.
Provide a robust method for analyzing energy distribution up to bond cleavage.

Main Methods:

Decompose electronic energy change using numerical integration of the work-energy theorem.
Apply SITH to tripeptide datasets, including ring structures like proline.

Main Results:

SITH accurately decomposes energy contributions from bond lengths, angles, and dihedrals.
Glycine and proline show distinct energy distributions in Cα-C backbone bonds under tension.
Proline is more susceptible to rupture than glycine due to lower elongation energy.

Conclusions:

SITH offers a powerful, interpretable tool for quantum-level energy distribution analysis.
Findings reveal intrinsic mechanochemical differences among amino acids.
Improved predictions for bond rupture in proteins and polymers are possible.