Hi!
I am Kai Riedmiller. By training, I am a theoretical chemist with a focus on machine learning and data science.
Education
Master of Science, Chemistry, University Konstanz
Currently PhD candidate at the Heidelberg Institute for Theoretical Studies, HITS, in Heidelberg in the Molecular Biomechanics Group of Prof. Frauke Gräter.
Tools
Tools I learned during my studies, or by my self:
- Python, for
- Workflow automation
- Machine learning
- Data visualization
- Data analysis
- Publishing software
- Tensorflow/Pytorch
- Gromacs
- Molecular Dynamics engine
- docker
- git, github, github actions
- Blender
- 3D Visualizations
- for molecules and data just as much as for more artistic projects
- Inkscape
- LaTeX
- Linux, bash
My Publications
Link to original
- Substituting density functional theory in reaction barrier calculations for hydrogen atom transfer in proteins
- Riedmiller, K.; Reiser, P.; Bobkova, E.; Maltsev, K.; Gryn’ova, G.; Friederich, P.; Gräter, F. Chem. Sci. 2024.
- Chemical Science
- Scalable stellar evolution forecasting
- Maltsev, K.; Schneider, F. R. N.; Röpke, F. K.; Jordan, A. I.; Qadir, G. A.; Kerzendorf, W. E.; Riedmiller, K.; Smagt, P. van der. A&A 2024, 681, A86.
- Astronomy & Astrophysics
- Collagen breaks at weak sacrificial bonds taming its mechanoradicals
- Rennekamp, B.; Karfusehr, C.; Kurth, M.; Ünal, A.; Monego, D.; Riedmiller, K.; Gryn’ova, G.; Hudson, D. M.; Gräter, F. Nat Commun 2023, 14 (1), 2075.
- Nature Communications
- DOPA Residues Endow Collagen with Radical Scavenging Capacity
- Kurth, M.; Barayeu, U.; Gharibi, H.; Kuzhelev, A.; Riedmiller, K.; Zilke, J.; Noack, K.; Denysenkov, V.; Kappl, R.; Prisner, T. F.; Zubarev, R. A.; Dick, T. P.; Gräter, F. Angewandte Chemie International Edition 2023, 62 (24), e202216610.
- Angewandte Chemie International Edition
- Bond dissociation energies of X–H bonds in proteins
- Treyde, W.; Riedmiller, K.; Gräter, F. RSC Advances 2022, 12 (53), 34557–34564.
- RSC Advances
- Guanidine-II aptamer conformations and ligand binding modes through the lens of molecular simulation
- Steuer, J.; Kukharenko, O.; Riedmiller, K.; Hartig, J. S.; Peter, C. Nucleic Acids Research 2021, 49 (14), 7954–7965.
- Nucleic Acids Research
- Remote Perfluoroalkyl Substituents are Key to Living Aqueous Ethylene Polymerization
- Schnitte, M.; Scholliers, J. S.; Riedmiller, K.; Mecking, S. Angewandte Chemie International Edition 2020, 59 (8), 3258–3263.
- Angewandte Chemie International Edition