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Evolving the Promiscuity of Elizabethkingia meningoseptica Oleate Hydratase for the Regio- and Stereoselective Hydration of Oleic Acid Derivatives.
Engleder M, Strohmeier GA, Weber H, Steinkellner G, Leitner E, Müller M, Mink D, Schürmann M, Gruber K, Pichler H. Engleder M, et al. Among authors: steinkellner g. Angew Chem Int Ed Engl. 2019 May 27;58(22):7480-7484. doi: 10.1002/anie.201901462. Epub 2019 Apr 17. Angew Chem Int Ed Engl. 2019. PMID: 30848865 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: steinkellner g. Sci Rep. 2022 Aug 25;12(1):14534. doi: 10.1038/s41598-022-18507-y. Sci Rep. 2022. PMID: 36008461 Free PMC article.
Recent changes in the mutational dynamics of the SARS-CoV-2 main protease substantiate the danger of emerging resistance to antiviral drugs.
Parigger L, Krassnigg A, Schopper T, Singh A, Tappler K, Köchl K, Hetmann M, Gruber K, Steinkellner G, Gruber CC. Parigger L, et al. Among authors: steinkellner g. Front Med (Lausanne). 2022 Dec 14;9:1061142. doi: 10.3389/fmed.2022.1061142. eCollection 2022. Front Med (Lausanne). 2022. PMID: 36590977 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: steinkellner g. Sci Rep. 2023 Jan 14;13(1):774. doi: 10.1038/s41598-023-27636-x. Sci Rep. 2023. PMID: 36641503 Free PMC article.
Identification and validation of fusidic acid and flufenamic acid as inhibitors of SARS-CoV-2 replication using DrugSolver CavitomiX.
Hetmann M, Langner C, Durmaz V, Cespugli M, Köchl K, Krassnigg A, Blaschitz K, Groiss S, Loibner M, Ruau D, Zatloukal K, Gruber K, Steinkellner G, Gruber CC. Hetmann M, et al. Among authors: steinkellner g. Sci Rep. 2023 Jul 21;13(1):11783. doi: 10.1038/s41598-023-39071-z. Sci Rep. 2023. PMID: 37479788 Free PMC article.
35 results