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| Natura: | Recurso digital |
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Zenodo
2026
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| Accesso online: | https://doi.org/10.5281/zenodo.18756284 |
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Sommario:
- <p>The prebiotic formation of deoxyribose from ribose is a critical step in the RNA-to-DNA transition. We present a combined periodic density functional theory (DFT) and stochastic Gillespie modeling approach to study the selective C2’-deoxygenation of ribose adsorbed on Fe²⁺/Fe³⁺-doped montmorillonite under UV irradiation. Periodic DFT calculations identify the reaction pathway, transition states, and competing side reactions (epimerization, ring-opening, C3’ oxidation), revealing a favored activation barrier of ~28 kcal/mol for deoxyribose formation, while side reactions have higher barriers (35–40 kcal/mol). Stochastic simulations in small compartments show a non-linear threshold behavior (N_R0 ≈ 7–10) for deoxyribose accumulation, quantitatively supporting the environmental synergy factor S_env ≈ 30–50. This integrative study bridges chemical realism and stochastic compartment selection, providing a mechanistic basis for the emergence of DNA precursors in early Earth conditions.</p>