Publications & Case Studies
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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. et al. Sci Rep 13, 11783 (2023).
https://www.nature.com/articles/s41598-021-83761-5
"Discovering dominant viral variants and their implications for host-protein binding."
Gruber C.C., Singh, A. & Resch V.
https://go.nature.com/3ZpObFN
Optimizing variant-specific therapeutic SARS-CoV-2 decoys using deep-learning-guided molecular dynamics simulations
Köchl, K., Schopper, T., Durmaz, V. et al. Sci Rep 13, 774 (2023).
https://www.nature.com/articles/s41598-023-27636-x
Deceiving viruses: a blueprint for fighting future outbreaks and pandemics?
Gruber, C.C., Köchl, K., Krassnigg, A., Schopper, T., Resch, V.
https://go.nature.com/3QO7SUk
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. and Gruber, C.C. (2022) Front. Med. 9:1061142.
https://www.frontiersin.org/articles/10.3389/fmed.2022.1061142/full
Preliminary structural proteome of the monkeypox virus causing a multi-country outbreak in May 2022
Parigger L, Krassnigg A, Grabuschnig S, et al. Research Square; 2022.
https://europepmc.org/article/ppr/ppr498427
Innophore's 3D point clouds provide a head start in monitoring emerging SARS-CoV-2 variant
Gruber, C.C., Resch, V.
https://go.nature.com/3NebrBk
Serine 477 plays a crucial role in the interaction of the SARS-CoV-2 spike protein with the human receptor ACE2
Singh, A., Steinkellner, G., Köchl, K. et al. Sci Rep 11, 4320 (2021).
https://www.nature.com/articles/s41598-021-83761-5
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. et al. Sci Rep 12, 14534 (2022).
https://www.nature.com/articles/s41598-022-18507-y
Structural basis for inhibition of the AAA-ATPase Drg1 by diazaborine
Prattes, M., Grishkovskaya, I., Hodirnau, VV. et al. Nat Commun 12, 3483 (2021).
https://www.nature.com/articles/s41467-021-23854-x
A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screening
Gorgulla, C., Padmanabha Das, K.M., Leigh, K. E. et al. iScience, Volume 24, Issue 2, 102021.
https://www.cell.com/iscience/fulltext/S2589-0042(20)31218-9
Criteria for Engineering Cutinases: Bioinformatics Analysis of Catalophores
Fortuna, S., Cespugli, M., Todea, A., et al. Catalysts 2021, 11, 784.
https://www.mdpi.com/2073-4344/11/7/784
The sustainable synthesis of levetiracetam by an enzymatic dynamic kinetic resolution and an ex-cell anodic oxidation
Arndt, S., Grill, B., Schwab, H., Steinkellner, G. et al. Green Chem., 2021, 23, 388-395.
https://pubs.rsc.org/en/content/articlelanding/2021/gc/d0gc03358h
A Fungal Ascorbate Oxidase with Unexpected Laccase Activity
Braunschmid, V., Fuerst, S., Perz, V., et al. Int. J. Mol. Sci. 2020, 21, 5754.
https://www.mdpi.com/1422-0067/21/16/5754h
Identification of promiscuous ene-reductase activity by mining structural databases using active site constellations
Steinkellner, G., Gruber, C., Pavkov-Keller, T. et al. Nat Commun 5, 4150 (2014).
https://www.nature.com/articles/ncomms5150
Determining novel enzymatic functionalities using three-dimensional point clouds representing physico chemical properties of protein cavities
Gruber, K., Steinkellner, G., Gruber C.C.
https://patents.google.com/patent/US20150302142A1/en
POSTER I virus.watch: Monitoring SARS-CoV-2 variants in cooperation with Amazon Web Services
Vedat Durmaz, Katharina Köchl, Andreas Krassnigg, Lena Parigger, Michael Hetmann, Amit Singh, Daniel Nutz, Alexander Korsunsky, Ursula Kahler, Centina König, Lee Chang, Marius Krebs, Riccardo Bassetto, Tea Pavkov-Keller, Verena Resch, Karl Gruber, Georg Steinkellner & Christian C. Gruber
POSTER I An integrated approach: Discovering dominating viral variants and their implications for host-protein binding
Amit Singh, Georg Steinkellner, Katharina Köchl, Karl Gruber, Christian C. Gruber
POSTER I The SARS-CoV-2 main protease is mutating Implications for emerging resistance to antivirals
Lena Parigger, Andreas Krassnigg, Tobias Schopper, Amit Singh, Katharina Tappler, Katharina Köchl, Michael Hetmann, Karl Gruber, Georg Steinkellner, Christian C. Gruber
POSTER I Variant-specific SARS-CoV-2 decoys: New perspectives for up-to-date COVID-19 treatment
Katharina Köchl, Tobias Schopper, Vedat Durmaz, Lena Parigger, Amit Singh, Andreas Krassnigg, Marco Cespugli, Wei Wu, Xiaoli Yang, Yanchong Zhang, Welson Wen-Shang Wang, Crystal Selluski, Tiehan Zhao, Xin Zhang, Caihong Bai, Leon Lin, Yuxiang Hu, Zhiwei Xie, Zaihui Zhang, Jun Yan, Kurt Zatloukal, Karl Gruber, Georg Steinkellner, Christian C. Gruber
Variant-specific Therapeutic SARS-CoV-2 Decoys
CASE STUDY | Protein-ligand interactions & drug design
Drug Repurposing
CASE STUDY | Protein-ligand interactions & drug design
Regaining Stability
CASE STUDY | Biocatalysis in drug development & manufacturing
CO2 & Methane Conversion
CASE STUDY | Sustainable biotechnology
Virus Watch - AI-based SARS-CoV-2 affinity prediction
CASE STUDY | Disease monitoring
The Missing Link in Enzymatic PET Upcycling
CASE STUDY | Sustainable biotechnology
Tracking Mutational Dynamics
CASE STUDY | Disease monitoring
Unexpected Enzymatic Activity
CASE STUDY | Biocatalysis in drug development & manufacturing
Synthetic Peptides
CASE STUDY | Structure-based ligand design
Drug Resistance
CASE STUDY | Protein-ligand interactions & drug design
Binding Affinity
CASE STUDY | Protein-protein interaction