Main Research Areas
Bioorthogonal Chemistry
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Bioorthogonal Chemistry describes biocompatible reactions that can be used in biological surroundings. This allows for applications such as pretargeted radiolabeling or targeted drug release.
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Together with experimental groups we aim to understand, predict, and improve reactivity, selectivity, and stability of bioorthogonal reactants.
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Representative work:
D. Svatunek*, M. Wilkovitsch, L. Hartmann, K.N. Houk, H. Mikula*
Journal of the American Chemical Society, 2022, 144, 8171-8177
Methodology
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One of our main methods for gaining insight into reactivity and selectivity of organic reactions are energy decomposition methods such as the Distortion/Interaction Analysis and canonical Energy Decomposition Analysis.
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While these methods provide great insight into many aspects of reactivity, they are limited in certain aspects. For example, to date explizit solvation cannot be included in the Distortion/Interaction Analysis. In our research we are aiming to remove such limitations, as well as provide potential users of these methods easier access.
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In the FWF funded project "Distortion/Interaction Analysis in Explicit Surroundings" (ESP-2) we introduce several methods that allow the inclusion of explicitly modelled surroundings in the Distortion/Interaction Analysis. This will allow us to study solvent effects and enzyme catalysis in greater detail.
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Additionally, we created the autoDIAS tool which allows users to automatically perform the Distortion/Interaction Analysis on a large number of structures.
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Representative work:
D. Svatunek*, K.N. Houk
autoDIAS: A Python Tool for an Automated Distortion/Interaction Activation Strain Analysis
Journal of Computational Chemistry, 2019, 40, 2509-2515
Cycloaddition Reactions
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We are highly interested in mechanisms and reactivity/selectivity of cycloadditions and the underlying factors.
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Representative work:
Z. Wu, K.N. Houk, D.L. Boger*, D. Svatunek*
Mechanistic Insights into the Reaction of Amidines with 1,2,3-Triazines and 1,2,3,5-Tetrazines
Journal of the American Chemical Society, 2022, 144, 10921-10928
Funding & Support
H-331849/2018
Hochschuljubiläumsfonds der Stadt Wien
2018-2020
D.S. as PI
7,000 €
ESP-2
ESPRIT Fellowship
2022-2025
D.S. as PI
288,000 €
J-4216
Schrödinger Fellowship
2018-2021
D.S. as PI
167,000 €
Vienna Scientific Cluster
Computational Ressources
ongoing
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Theodor Körner Funds
Theodor Körner Prize
2021
D.S. as recipient
5,000 €
TU Wien
Doctoral School "Molecular and Elemental Imaging in Biosciences"
D.S. as a PhD Fellow
2014-2016
Ascina Mentoring Fellowship
2019-2020
D.S. as Mentee
2,500 €
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TU Wien
Christiana Hörbiger Prize
D.S. as PI
2018
6,000 €
Austrian Marshall Plan Foundation
Marshall Plan Fellowship
2014-2015
D.S. as Fellow
8,000 €