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110. Godfrey E, Porro CS, de Visser SP (2008) Comparative quantum mechanics/molecular
mechanics (QM/MM) and density functional theory calculations on the oxo-iron species
of taurine/alpha-ketoglutarate dioxygenase. J Phys Chem A 112:2464–2468. https://doi.org/
10.1021/jp710999v
111. Quesne MG, Ward RA, de Visser SP (2013) Cysteine protease inhibition by nitrile-based
inhibitors: a computational study. Front Chem 1:39. https://doi.org/10.3389/fchem.2013.
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112. Brooks BR, Bruccoleri RE, Olafson BD et al (1983) CHARMM: A program for macromolecular energy, minimization, and dynamics calculations. J Comput Chem 4:187–217
113. Borowski T, Noack H, Rado´ n M et al (2010) Mechanism of selective halogenation by SyrB2:
a computational study. J Am Chem Soc 132:12887–12898. https://doi.org/10.1021/ja101877a
114. Reiher M, Salomon O, Artur Hess B (2001) Reparameterization of hybrid functionals based
on energy differences of states of different multiplicity. Theor Chem Acc Theory Comput
Model (Theoretica Chim Acta) 107:48–55
115. Liu H, Llano J, Gauld JW (2009) A DFT study of nucleobase dealkylation by the DNA repair
enzyme AlkB. J Phys Chem B 113:4887–4898. https://doi.org/10.1021/jp810715t
116. Sahu S, Widger LR, Quesne MG et al (2013) Secondary coordination sphere influence on the
reactivity of nonheme iron(II) complexes: an experimental and DFT approach. J Am Chem
Soc 135:10590–10593. https://doi.org/10.1021/ja402688t
117. Wong SD, Bell CB, Liu LV et al (2011) Nuclear resonance vibrational spectroscopy on
the FeIV OS 2 Non-Heme site in TMG3tren: experimentally calibrated insights into
reactivity. Angew Chemie Int Ed 50:3215–3218
118. Ye S, Neese F (2011) Nonheme oxo-iron(IV) intermediates form an oxyl radical upon
approaching the C-H bond activation transition state. Proc Natl Acad Sci USA 108:1228–1233.
DOI: https://doi.org/1008411108 [pii]. DOI: https://doi.org/10.1073/pnas.1008411108
119. Yang T, Quesne MG, Neu HM et al (2016) Singlet versus Triplet Reactivity in an Mn(V)-Oxo
Species: Testing Theoretical Predictions Against Experimental Evidence. J Am Chem Soc
138:12375–12386. DOI: https://doi.org/10.1021/jacs.6b05027
120. Cantú Reinhard FG, de Visser SP (2017) Oxygen atom transfer using an iron(IV)-Oxo embedded in a tetracyclic N-Heterocyclic Carbene system: how does the reactivity compare to
cytochrome P450 compound I? Chem—A Eur J 23:2935–2944. https://doi.org/10.1002/chem.
201605505
121. Shaik S, Chen H, Janardanan D (2011) Exchange-enhanced reactivity in bond activation
by metal–oxo enzymes and synthetic reagents. Nat Chem 3:19–27. https://doi.org/10.1038/
nchem.943
M. G. Quesne and S. P. de Visser
106. Mishina Y, He C (2006) Oxidative dealkylation DNA repair mediated by the mononuclear
non-heme iron AlkB proteins. J Inorg Biochem 100:670–678
107. Borowski T, Bassan A, Siegbahn PEM (2004) Mechanism of dioxygen activation in 2oxoglutarate-dependent enzymes: a hybrid DFT study. Chem—A Eur J 10:1031–1041. https://
doi.org/10.1002/chem.200305306
108. O’Brien PJ (2006) Catalytic promiscuity and the divergent evolution of DNA repair enzymes.
Chem Rev 106:720–752. https://doi.org/10.1021/cr040481v
109. Hunt JF, Yu B, Edstrom WC et al (2006) Crystal structures of catalytic complexes of the
oxidative DNA/RNA repair enzyme AlkB. Nature 439:879–884. https://doi.org/10.1038/
nature04561
110. Godfrey E, Porro CS, de Visser SP (2008) Comparative quantum mechanics/molecular
mechanics (QM/MM) and density functional theory calculations on the oxo-iron species
of taurine/alpha-ketoglutarate dioxygenase. J Phys Chem A 112:2464–2468. https://doi.org/
10.1021/jp710999v
111. Quesne MG, Ward RA, de Visser SP (2013) Cysteine protease inhibition by nitrile-based
inhibitors: a computational study. Front Chem 1:39. https://doi.org/10.3389/fchem.2013.
00039
112. Brooks BR, Bruccoleri RE, Olafson BD et al (1983) CHARMM: A program for macromolecular energy, minimization, and dynamics calculations. J Comput Chem 4:187–217
113. Borowski T, Noack H, Rado´ n M et al (2010) Mechanism of selective halogenation by SyrB2:
a computational study. J Am Chem Soc 132:12887–12898. https://doi.org/10.1021/ja101877a
114. Reiher M, Salomon O, Artur Hess B (2001) Reparameterization of hybrid functionals based
on energy differences of states of different multiplicity. Theor Chem Acc Theory Comput
Model (Theoretica Chim Acta) 107:48–55
115. Liu H, Llano J, Gauld JW (2009) A DFT study of nucleobase dealkylation by the DNA repair
enzyme AlkB. J Phys Chem B 113:4887–4898. https://doi.org/10.1021/jp810715t
116. Sahu S, Widger LR, Quesne MG et al (2013) Secondary coordination sphere influence on the
reactivity of nonheme iron(II) complexes: an experimental and DFT approach. J Am Chem
Soc 135:10590–10593. https://doi.org/10.1021/ja402688t
117. Wong SD, Bell CB, Liu LV et al (2011) Nuclear resonance vibrational spectroscopy on
the FeIV OS 2 Non-Heme site in TMG3tren: experimentally calibrated insights into
reactivity. Angew Chemie Int Ed 50:3215–3218
118. Ye S, Neese F (2011) Nonheme oxo-iron(IV) intermediates form an oxyl radical upon
approaching the C-H bond activation transition state. Proc Natl Acad Sci USA 108:1228–1233.
DOI: https://doi.org/1008411108 [pii]. DOI: https://doi.org/10.1073/pnas.1008411108
119. Yang T, Quesne MG, Neu HM et al (2016) Singlet versus Triplet Reactivity in an Mn(V)-Oxo
Species: Testing Theoretical Predictions Against Experimental Evidence. J Am Chem Soc
138:12375–12386. DOI: https://doi.org/10.1021/jacs.6b05027
120. Cantú Reinhard FG, de Visser SP (2017) Oxygen atom transfer using an iron(IV)-Oxo embedded in a tetracyclic N-Heterocyclic Carbene system: how does the reactivity compare to
cytochrome P450 compound I? Chem—A Eur J 23:2935–2944. https://doi.org/10.1002/chem.
201605505
121. Shaik S, Chen H, Janardanan D (2011) Exchange-enhanced reactivity in bond activation
by metal–oxo enzymes and synthetic reagents. Nat Chem 3:19–27. https://doi.org/10.1038/
nchem.943