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Main Research Areas
Bioorthogonal Chemistry
Bioorthogonal Chemistry describes biocompatible reactions that can be used in biological surroundings. This allows for applications such as pretargeted radiolabeling or targeted drug release.
Together with experimental groups we aim to understand, predict, and improve reactivity, selectivity, and stability of bioorthogonal reactants.
Representative work:
D. Svatunek*, M. Wilkovitsch, L. Hartmann, K.N. Houk, H. Mikula*
Journal of the American Chemical Society, 2022, 144, 8171-8177
Methodology
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.
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.
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.
Additionally, we created the autoDIAS tool which allows users to automatically perform the Distortion/Interaction Analysis on a large number of structures.
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
We are highly interested in mechanisms and reactivity/selectivity of cycloadditions and the underlying factors.
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
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 €
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 €