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Spin‐projected QM/MM Free Energy Simulations for Oxidation Reaction of Guanine in B−DNA by Singlet Oxygen
Guanine is the most susceptible base to oxidation damage induced by reactive oxygen species including singlet oxygen ((1)O(2), (1)Δ(g)). We clarify whether the first step of guanine oxidation in B−DNA proceeds via either a zwitterionic or a diradical intermediate. The free energy profiles are calcul...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
John Wiley and Sons Inc.
2021
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8048875/ https://www.ncbi.nlm.nih.gov/pubmed/33462992 http://dx.doi.org/10.1002/cphc.202000978 |