Main Research Areas

Bioorthogonal 

Chemistry

Methodology

Development

Funding &

Support

Cycloaddition

Reactions

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*

Uncovering the Key Role of Distortion in Bioorthogonal Tetrazine Tools That Defy the Reactivity/Stability Trade-Off

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 €