Predicting hydrogen atom transfer energy barriers
using Gaussian process regression
Ulanov, E.; Qadir, G.; Riedmiller, K.; Friederich P.; Gräter, F. Digital Discovery, 2025,4, 513-522
Digital Discovery
Crash Testing Machine Learning Force Fields for Molecules, Materials, and Interfaces:
Molecular Dynamics in the TEA Challenge 2023 Model Analysis in the TEA Challenge 2023 Poltavsky, I.; Puleva, M.; Charkin-Gorbulin, A.; Fonseca, G. C.; Batatia, I.; Browning, N. J.; Müller, C.; Riedmiller, K.; Rupp, M.; Csanyi, G.; von Lilienfeld, O. A.; Müller, K.R.; Tkatchenko, A.; et al., Chem. Sci. 2025
Part 1: MD Part 2: Models
Predicting Hydrogen Atom Transfer in Collagen
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
