Published
Case Studies
Discovering dominant viral variants and their implications for host-protein binding.
Gruber C.C., Singh, A. & Resch V.
https://go.nature.com/3ZpObFN
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
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
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
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
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 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
https://pubs.rsc.org/en/content/articlelanding/2021/gc/d0gc03358h
A Fungal Ascorbate Oxidase with Unexpected Laccase Activity
https://www.mdpi.com/1422-0067/21/16/5754
Determining novel enzymatic functionalities using three-dimensional point clouds representing physico chemical properties of protein cavities
https://patents.google.com/patent/US20150302142A1/en
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