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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...
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| Publicado no: | Chemphyschem |
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| Main Authors: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
John Wiley and Sons Inc.
2021
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8048875/ https://ncbi.nlm.nih.gov/pubmed/33462992 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/cphc.202000978 |
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