Dr. Stephan Schenk

Theoretical investigation of the carbonic anhydrase catalytic cycle and modifications thereof

Variation of the catalyst

• Replacing Oxygen by Sulfur

• Usage of different model systems for the active site, e.g. [Zn(NH₃)₃SH]⁺, [Zn(12aneN₄)SH]⁺, [Zn(im)₃SH]⁺

Variation of the substrate

• Fixation of other heterocumulenes i.e. COS or CS₂

Methods applied:

• Density functional theory B3LYP and MPW1K for structures involving zinc

• Coupled cluster method CCSD(T) for small molecules

List of Publications

• First-Principles Investigation of the Schrock Mechanism of Dinitrogen Reduction Employing the Full HIPTN₃N Ligand. Stephan Schenk, Boris Le Guennic, Barbara Kirchner, and Markus Reiher*, Inorg. Chem. 2008, in press.

• Formation of a Unique Zinc Carbamate by CO₂ Fixation: Implications for the Reactivity of Tetra-azamacrocycle Ligated Zn(II) Complexes. J. Notni, S. Schenk, H. Breitzke, H. Görls, and E. Anders*, Inorg. Chem. 2008, 47, 1382 - 1390.

• The Missing Link in COS Metabolism: A Model Study on the Reactivation of Carbonic Anhydrase from its Hydrosulfide Analogue. J. Notni, S. Schenk, G. Protoschill-Krebs, J. Kesselmeier, E. Anders*, ChemBioChem 2007, 8, 530.

• A New Class of Chiral Phosphazene Bases: Synthesis and Characterization. U. Köhn, M. Schulz, A. Schramm, W. Günther, H. Görls, S. Schenk and E. Anders*, Eur. J. Org. Chem. 2006, 4128-4134.

• Carbon Dioxide and related heterocumulenes at zinc and lithium cations: Bioinspired reactions and principles. S. Schenk, J. Notni, U. Köhn, K. Wermann, E. Anders*, Dalton Trans. 2006, 4191-4206.

• Zinc Thiolate Complexes [ZnL_n(SR)]⁺ with Azamacrocyclic Ligands, Part II: The Mechanism of the Reaction with CS₂. J.Notni, S.Schenk, A.Roth, W.Plass, H.Görls, U.Uhlemann, A.Walter, M.Schmitt, J.Popp, S.Chatzipapadopoulos, T.Emmler, H.Breitzke, J.Leppert, G.Buntkowsky, K.Kempe and E.Anders*, Eur. J. Inorg. Chem. 2006, 2783-2791.

• A Density Functional Investigation of the Mitsunobu Reaction. S. Schenk, J. Weston and E. Anders*, J. Am. Chem. Soc. 2005, 127, 12566-12576.

• 1,2-Diazetines as useful tools for ring transformation reactions with isothiocyanates - a new entry to 1,3,4-thiadiazines. R. Beckert*, J. Fleischhauer, A. Darsen, J. Weston*, S. Schenk, A. Batista, E. Anders, H. Görls, M. Döring, D. Pufky, O. Walter, Heterocycles 2005, 65-6, 1311-12320.

• How does the Exchange of One Oxygen Atom by Sulfur Affect the Catalytic Cycle of Carbonic Anhydrase? S. Schenk, J. Kesselmeier, and E. Anders*, Chem. Eur. J. 2004, 10, 3091-3105.

• A Gas-phase Reaction which Serves as a Functional Mimic for the Activation of Carbon Dioxide by Carbonic Anhydrase. D. Schröder*, H. Schwarz, S. Schenk, E. Anders, Angew. Chem. 2003, 115, 5241-5244; Angew. Chem. Int. Ed. 2003, 42 (no. 41), 5087-5090.

• Computational Studies on the Mode of Action of Metalloenzymes: Quantum Chemistry Connects Molecular Biology with Chemistry. S. Schenk, J. Weston, E. Anders, Berichte des Interdisziplinären Zentrums für Wissenschaftliches Rechnen (Friedrich-Schiller-Universität Jena) 2003, 2, 1-18.
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