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PreprintCC BYChemRxiv

Spin-chemistry modulation of ATP synthesis via vibronic reorganisation

  • Anjay Manian1,2,3
  • Holden Paz1,2,3
  • Zahra Raza1,2,3
  • Haibo Yu1,2,3
  1. 1ARC Centre of Excellence in Quantum Biotechnology
  2. 2University of Wollongong
  3. 3School of Science and Molecular Horizons
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Abstract

Coordination between adenosine diphosphate (ADP) and a magnesium (Mg) ion is a key prerequisite step in the synthesis of adenosine triphosphate (ATP), and in the last few decades it has been proposed that ATP synthesis yields may be sensitive to magnetic fields. Prior studies have invoked the radical-pair mechanism to explain magnetic field effects (MFEs) and magnetic isotope effects (MIEs) in ATP synthases; however, the microscopic conditions required for such effects have not been clearly established. Here, we investigate the mechanistic constraints under which MFEs and MIEs may emerge in the ADP-Mg precursory complex through spin-orbit coupling (SOC) and the hyperfine interaction. Enhanced triplet populations, key to preventing recombination, are observed only upon isotopic enrichment. We find that isotope-dependent vibronic reorganisation dominates spin evolution in the ADP-Mg radical pair, contrary to the conventional interpretation that magnetic isotope effects originate from nuclear-spin-dependent hyperfine interactions. While the MFE was found to be negligible, spin-dynamics simulations reveal a 45% enhancement in projected ATP yields due to MIEs. Molecular dynamics simulations show that perturbations to the dimer conformation and Mg coordination environment do not strongly alter the spin chemistry. These results reconcile the conflicting observations of magnetosensitivity in ATP synthesis and establish experimentally testable criteria for assessment of field-sensitive bioenergetic systems.

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Cite

BibTeXRIS
BibTeX
@misc{manian2026spinchemistry,
  title = {{Spin-chemistry modulation of ATP synthesis via vibronic reorganisation}},
  author = {Anjay Manian and Holden Paz and Zahra Raza and Haibo Yu},
  howpublished = {ChemRxiv},
  year = {2026},
  month = oct,
  doi = {10.26434/chemrxiv.15000458/v2},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15000458/v2},
  note = {CC BY},
}
RIS
TY  - UNPB
TI  - Spin-chemistry modulation of ATP synthesis via vibronic reorganisation
AU  - Anjay Manian
AU  - Holden Paz
AU  - Zahra Raza
AU  - Haibo Yu
PY  - 2026
DA  - 2026/10/19
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15000458/v2
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15000458/v2
AB  - Coordination between adenosine diphosphate (ADP) and a magnesium (Mg) ion is a key prerequisite step in the synthesis of adenosine triphosphate (ATP), and in the last few decades it has been proposed that ATP synthesis yields may be sensitive to magnetic fields. Prior studies have invoked the radical-pair mechanism to explain magnetic field effects (MFEs) and magnetic isotope effects (MIEs) in ATP synthases; however, the microscopic conditions required for such effects have not been clearly established. Here, we investigate the mechanistic constraints under which MFEs and MIEs may emerge in the ADP-Mg precursory complex through spin-orbit coupling (SOC) and the hyperfine interaction. Enhanced triplet populations, key to preventing recombination, are observed only upon isotopic enrichment. We find that isotope-dependent vibronic reorganisation dominates spin evolution in the ADP-Mg radical pair, contrary to the conventional interpretation that magnetic isotope effects originate from nuclear-spin-dependent hyperfine interactions. While the MFE was found to be negligible, spin-dynamics simulations reveal a 45% enhancement in projected ATP yields due to MIEs. Molecular dynamics simulations show that perturbations to the dimer conformation and Mg coordination environment do not strongly alter the spin chemistry. These results reconcile the conflicting observations of magnetosensitivity in ATP synthesis and establish experimentally testable criteria for assessment of field-sensitive bioenergetic systems.
ER  -