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Cavity-Based Discovery of New Fatty Acid Photodecarboxylases.
Simić S, Cespugli M, Hetmann MC, Kahler U, Jurkaš V, Di Giacomo M, Russo ME, Marzocchella A, Gruber CC, Nestl BM, Winkler CK, Kroutil W. Simić S, et al. Among authors: gruber cc. Chembiochem. 2024 Dec 16;25(24):e202400631. doi: 10.1002/cbic.202400631. Epub 2024 Nov 9. Chembiochem. 2024. PMID: 39314172 Free PMC article.
Optimizing variant-specific therapeutic SARS-CoV-2 decoys using deep-learning-guided molecular dynamics simulations.
Köchl K, Schopper T, Durmaz V, Parigger L, Singh A, Krassnigg A, Cespugli M, Wu W, Yang X, Zhang Y, Wang WW, Selluski C, Zhao T, Zhang X, Bai C, Lin L, Hu Y, Xie Z, Zhang Z, Yan J, Zatloukal K, Gruber K, Steinkellner G, Gruber CC. Köchl K, et al. Among authors: gruber cc. Sci Rep. 2023 Jan 14;13(1):774. doi: 10.1038/s41598-023-27636-x. Sci Rep. 2023. PMID: 36641503 Free PMC article.
Structural bioinformatics analysis of SARS-CoV-2 variants reveals higher hACE2 receptor binding affinity for Omicron B.1.1.529 spike RBD compared to wild type reference.
Durmaz V, Köchl K, Krassnigg A, Parigger L, Hetmann M, Singh A, Nutz D, Korsunsky A, Kahler U, König C, Chang L, Krebs M, Bassetto R, Pavkov-Keller T, Resch V, Gruber K, Steinkellner G, Gruber CC. Durmaz V, et al. Among authors: gruber cc. Sci Rep. 2022 Aug 25;12(1):14534. doi: 10.1038/s41598-022-18507-y. Sci Rep. 2022. PMID: 36008461 Free PMC article.
Structural basis for inhibition of the AAA-ATPase Drg1 by diazaborine.
Prattes M, Grishkovskaya I, Hodirnau VV, Rössler I, Klein I, Hetzmannseder C, Zisser G, Gruber CC, Gruber K, Haselbach D, Bergler H. Prattes M, et al. Among authors: gruber cc. Nat Commun. 2021 Jun 9;12(1):3483. doi: 10.1038/s41467-021-23854-x. Nat Commun. 2021. PMID: 34108481 Free PMC article.
31 results