Anna Jäckering
Ph.D. Student
Curriculum Vitae
since 2020
PhD student at the Computational Biochemistry Group at IBI-7: Structural Biochemistry, Forschungszentrum Jülich, Germany.
2019
Research Assistant at the Strodel group, Heinrich-Heine University, Germany.
2017 – 2020
MSc in Biochemistry at the University of Cologne, Germany. The MSc thesis was supervised by Prof. Dr. Birgit Strodel.
2018
Research Assistant at the Institute of Biochemistry, University of Cologne, Germany.
2015 – 2016
Research Assistant at the Department of Biology, University of Cologne, Germany.
2014 – 2017
BSc in Biochemistry at the University of Cologne, Germany. The BSc thesis was supervised by Prof. Dr. Günter Schwarz.
Contact Details
Forschungszentrum Jülich
IBI-7: Structural Biochemistry
52425 Jülich
Germany
Tel.: +49 2461 61-9477
Email: a.jaeckering@fz-juelich.de
Awards and Funding
- since 2021 Deutsche Bundesstiftung Umwelt (DBU) Promotionsstipendium
- 2014 – 2020 Deutschlandstipendium
Research interests
My main interest is the investigation of the poly(ethylene) terephthalate (PET) degradation mechanism including initial binding, conversion and product release of PET degrading enzymes using all-atom standard and accelerated molecular dynamics (MD) as well as hybrid quantum mechanics/molecular mechanics (QM/MM) simulations in collaboration with Dr. Marc van der Kamp and Prof. Dr. Adrian Mulholland, University of Bristol, United Kingdom. My results will be combined with experimental results of our collaborators Prof. Dr. Uwe Bornscheuer, Dr. Ren Wei and Dr. Marc Dörr University of Greifswald, Germany, and complemented by state-of-the-art machine learning tools to analyse structure-activity relationships and to predict mutations improving the efficiency, stability and selectivity of PET degrading enzymes.
Additionally, I am using diverse computational tools to analyse and to engineer cytochrom P450 BM3 variants toenable conversion of non-native substrates for industrial application in collaboration with Prof. Vlada Urlacher, Heinrich-Heine University Düsseldorf, Germany.
Publications
J. Loschwitz, A. Jäckering, M. Keutmann, M. Olagunju, R.J. Eberle, M. A. Coronado, O. O. Olubiyi, and B. Strodel. Novel Inhibitors of the Main Protease of SARS-CoV-2 Identified via a Molecular Dynamics Simulation-Guided in Vitro Assay. Bioorg. Chem. 111, 104862 (2021) [link]
J. Loschwitz, A. Jäckering, M. Keutmann, M. Olagunju, O. O. Olubiyi, and B. Strodel. Dataset of AMBER force field parameters of drugs, natural products and steroids for simulations using GROMACS. Data in Brief 35, 106948 (2021) [link]
