My Research
Research I am currently working on or have previously completed independently and under the supervision of various principal investigators.
Free Energy Pertubation (FEP) for
Il-17-A Small Molecule Inhibitors
For my Master's thesis, I established a collaborative project with the Caveney Lab, from the University of Toronto, whose research focuses on the structural characterization of IL-17A.
The computational efforts, including FEP simulations and ligand optimization, are being carried out at the Universität Konstanz in Prof. Christine Peter's research group.
Communicating ideas:
From Automation Practices in Science & R&D to Production Sites
During my six-month position at Roche in Kaiseraugst, I came to appreciate just how many opportunities for large-scale data production an industrial site of this kind offers.
When I was asked to share my perspective on how industry could benefit most from synthetic data, I built my case around real-world examples and case studies which actively are being used in practical applications of large-scale automation with integrated AI to drive decision-making in Research and Development.
Building on that, I prepared a further extended source repository additionally to my presentation at the
Growth Direct® Days 2026 at Merck.
This source repository can be requested directly from me.
This incorporates the latest automation and AI publications of the recent 3 years. - For Free -
Just shoot me an E-Mail or a message on LinkedIn.
Structural elucidation of membrane associated Protein GC-C bound to
disulfide bridged ligands:
Linaclotide and Plecanatide
This project focused on the structural characterization of the guanylyl cyclase-C (GC-C) receptor in complex with the therapeutic agonists linaclotide and plecanatide. Which are used to treat gastrointestinal disorders associated with impaired fluid and electrolyte regulation, like chronic constipation. By combining protein expression, purification, and biochemical analyses, the project aimed to investigate how differences in ligand structure influence receptor binding and activation, particularly with respect to pH-dependency. The findings contribute to a better understanding of GC-C agonist pharmacology. Unfortunately the major glycosilation of the membrane protein did not allow ice free freezing. This resulted in too little resolution to successfully elucidate the structure.
This thesis investigated the composition of peripheral blood mononuclear cells (PBMCs) in 52 patients with Post-COVID syndrome, focusing on the influence of age and sex on immune cell populations. Flow cytometric analysis revealed sex- and age-associated differences in specific lymphocyte subsets, monocyte counts, and the CD4+/CD8+ ratio, while correlation and regression analyses identified multiple relationships between immune cell populations. Although the absence of a healthy control group limits definitive conclusions, the findings provided valuable insights which have been accounted for in a large scale explorative post-COVID biomarker study.
Bachelor's Thesis
Publications
The effect of peptidyl arginine deiminase 4 (PAD4) inhibition on neutrophil extracellular traps (NETs) formation in DSS-induced mouse model of experimental colitis
K Xie, T Ortiz-Cerda, BFL Wimmer, N Shiung, P Witting
Free Radical Biology and Medicine, 2023, http://dx.doi.org/10.1016/j.freeradbiomed.2023.10.114
Response to Low-density Granulocytes as Novel Biomarkers of Disease Activity in IBD
Kangzhe Xie, Tamara Ortiz Cerda, Angie Schroder, Nicolette Shiung, Bruno Lemos Wimmer, Belal Chami, Paul K Witting
Inflammatory Bowel Diseases, Volume 29, Issue 8, August 2023, Page e32, https://doi.org/10.1093/ibd/izad133