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Combined QM/MM and Monte Carlo study for redox leveling in Mn and Fe superoxide dismutase.
Amin M, Mohamed Z, El-Sayed M, Samy A, Sultan A, Bassuoni M, Alkordi MH. Amin M, et al. J Biol Inorg Chem. 2018 Mar;23(2):285-293. doi: 10.1007/s00775-017-1530-8. Epub 2017 Dec 27. J Biol Inorg Chem. 2018. PMID: 29282552
However, the calculated E (m) values starting with the QM/MM structures that include the whole protein are significantly higher due to the desolvation penalty. ...Finally, we investigated the role of HIS30 and the effect of its protonation state on the E (m) values. …
However, the calculated E (m) values starting with the QM/MM structures that include the whole protein are significantly higher due t …