Anna Jäckering

PhD 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.

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Awards and Funding

  • 2021-2023 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 adsorption to the PET bulk, binding cleft entry and conversion 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, University of Bristol, United Kingdom and Dr. Kirill Zinovjev, University of Valencia, Spain. My results will be combined with experimental results of our collaborators Prof. Dr. Uwe Bornscheuer, Dr. Ren Wei and Dr. Mark Dörr University of Greifswald, Germany, to analyse structure-activity relationships and to predict mutations improving the efficiency of PET degrading enzymes. 
Additionally, I am using diverse computational tools to analyse and to engineer cytochrom P450 BM3 variants enabling the selective and highly efficient conversion of non-native substrates for industrial application in collaboration with Prof. Dr. Vlada Urlacher, Heinrich-Heine University Düsseldorf, Germany.

Publications

Multiple Substrate Binding Mode-Guided Engineering of a Thermophilic PET Hydrolase
L. Pfaff, J. Gao, Z Li, A. Jäckering, G. Weber, J. Mican, Y. Chen, W. Dong, X. Han, C. G. Feiler, Y. Ao, C. P. S. Badenhorst, D. Bednar, G. J Palm, M. Lammers, J. Damborsky, B. Strodel, W. Liu, U. T. Bornscheuer, R. Wei
ACS catalysis 12 (15), 9790-9800, (2022) [link]

Novel Inhibitors of the Main Protease of SARS-CoV-2 Identified via a Molecular Dynamics Simulation-Guided in Vitro Assay.
J. Loschwitz, A. Jäckering, M. Keutmann, M. Olagunju, R.J. Eberle, M. A. Coronado, O. O. Olubiyi, and B. Strodel.
Bioorg. Chem. 111, 104862 (2021) [link]

Dataset of AMBER force field parameters of drugs, natural products and steroids for simulations using GROMACS. 
J. Loschwitz, A. Jäckering, M. Keutmann, M. Olagunju, O. O. Olubiyi, and B. Strodel.
Data in Brief 35, 106948 (2021) [link]

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