ArticleJournal of chemical theory and computation2025
Revisiting Oxygen Transport Features of Hemocyanin with NEVPT2 Level QM/MM Calculations.
Article in Journal of chemical theory and computation, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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4 authors.
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Abstract
This study explores the oxygen-binding mechanism and the potential peroxo-to-bis-μ-oxo isomerization in hemocyanin (Hc) using a quantum mechanics/molecular mechanics (QM/MM) approach at the multireference NEVPT2 level of theory (QM[NEVPT2]/MM). Our results support the previously proposed mechanism for Hc oxygen binding, involving two nearly simultaneous electron-transfer (ET) steps and a triplet-singlet intersystem crossing (ISC). However, we find that the first ET step occurs prior to ISC, resulting in the formation of a stable singlet superoxide intermediate through a low-energy barrier. The second ET leads to the formation of a singlet oxy-hemocyanin species featuring the characteristic peroxo-Cu
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