{"url":"/dataset/aadb2021","name":"AADB2021","full_name":"Cation-coordinated conformers of 20 proteinogenic amino acids with different protonation states","description_markdown":"We present a data set from a first-principles study of amino-methylated and acetylated (capped) dipeptides of the 20 proteinogenic amino acids – including alternative possible side chain protonation states and their interactions with selected divalent cations (Ca$^{2+}$, Mg$^{2+}$ and Ba$^{2+}$. The data covers 21,909 stationary points on the respective potential-energy surfaces in a wide relative energy range of up to 4 eV (390 kJ/mol). Relevant properties of interest, like partial charges, were derived for the conformers.","description_withheld":null,"homepage":"https://dx.doi.org/10.17172/NOMAD/2021.02.10-1","introduced_date":null,"introduced_date_note":null,"introduced_by":null,"license":null,"modalities":[],"tasks":[],"languages":[],"variants":["AADB2021"],"data_loaders":[],"num_papers_in_archive":1,"source":{"archive":"pwc-archive (Hugging Face), CC BY-SA 4.0","snapshot":"2025-07-28"},"benchmarks":[],"papers_with_a_benchmark_row":[],"syntology_totals":{"read_at":"2026-09-24T18:15:14+00:00","papers_with_samples":0,"samples_harvested":0,"samples_ran":0,"samples_unverified":0,"pointer_only_for_licence":0,"papers_with_no_sample_that_ran":0,"note":"the per-paper counts above, summed; not a rate"},"papers_note":"The archive never published its papers-using-dataset list; these are papers with a leaderboard row on this dataset's benchmarks."}