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A community effort in SARS-CoV-2 drug discovery.
Schimunek J, Seidl P, Elez K, Hempel T, Le T, Noé F, Olsson S, Raich L, Winter R, Gokcan H, Gusev F, Gutkin EM, Isayev O, Kurnikova MG, Narangoda CH, Zubatyuk R, Bosko IP, Furs KV, Karpenko AD, Kornoushenko YV, Shuldau M, Yushkevich A, Benabderrahmane MB, Bousquet-Melou P, Bureau R, Charton B, Cirou BC, Gil G, Allen WJ, Sirimulla S, Watowich S, Antonopoulos N, Epitropakis N, Krasoulis A, Itsikalis V, Theodorakis S, Kozlovskii I, Maliutin A, Medvedev A, Popov P, Zaretckii M, Eghbal-Zadeh H, Halmich C, Hochreiter S, Mayr A, Ruch P, Widrich M, Berenger F, Kumar A, Yamanishi Y, Zhang KYJ, Bengio E, Bengio Y, Jain MJ, Korablyov M, Liu CH, Marcou G, Glaab E, Barnsley K, Iyengar SM, Ondrechen MJ, Haupt VJ, Kaiser F, Schroeder M, Pugliese L, Albani S, Athanasiou C, Beccari A, Carloni P, D'Arrigo G, Gianquinto E, Goßen J, Hanke A, Joseph BP, Kokh DB, Kovachka S, Manelfi C, Mukherjee G, Muñiz-Chicharro A, Musiani F, Nunes-Alves A, Paiardi G, Rossetti G, Sadiq SK, Spyrakis F, Talarico C, Tsengenes A, Wade RC, Copeland C, Gaiser J, Olson DR, Roy A, Venkatraman V, Wheeler TJ, Arthanari H, Blaschitz K, Cespugli M, Durmaz V, Fackeldey K, Fischer PD, Gorgulla C, Gruber C, Gruber K, … See abstract for full author list ➔ Schimunek J, et al. Among authors: gruber c, gruber k. Mol Inform. 2024 Jan;43(1):e202300262. doi: 10.1002/minf.202300262. Epub 2023 Nov 14. Mol Inform. 2024. PMID: 37833243 Free 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 k, 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.
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: gruber k, gruber cc. 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: gruber k, 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.
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: gruber k, gruber cc. Sci Rep. 2023 Jul 21;13(1):11783. doi: 10.1038/s41598-023-39071-z. Sci Rep. 2023. PMID: 37479788 Free PMC article.
The 2.5 Å structure of the enterococcus conjugation protein TraM resembles VirB8 type IV secretion proteins.
Goessweiner-Mohr N, Grumet L, Arends K, Pavkov-Keller T, Gruber CC, Gruber K, Birner-Gruenberger R, Kropec-Huebner A, Huebner J, Grohmann E, Keller W. Goessweiner-Mohr N, et al. Among authors: gruber k, gruber cc. J Biol Chem. 2013 Jan 18;288(3):2018-28. doi: 10.1074/jbc.M112.428847. Epub 2012 Nov 27. J Biol Chem. 2013. PMID: 23188825 Free PMC article.
Fusion of binding domains to Thermobifida cellulosilytica cutinase to tune sorption characteristics and enhancing PET hydrolysis.
Ribitsch D, Yebra AO, Zitzenbacher S, Wu J, Nowitsch S, Steinkellner G, Greimel K, Doliska A, Oberdorfer G, Gruber CC, Gruber K, Schwab H, Stana-Kleinschek K, Acero EH, Guebitz GM. Ribitsch D, et al. Among authors: gruber k, gruber cc. Biomacromolecules. 2013 Jun 10;14(6):1769-76. doi: 10.1021/bm400140u. Epub 2013 May 29. Biomacromolecules. 2013. PMID: 23718548
668 results