Case Studies

Discovering dominant viral variants and their implications for host-protein binding.

Gruber C.C., Singh, A. & Resch V.

Deceiving viruses: a blueprint for fighting future outbreaks and pandemics?

Gruber, C.C., Köchl, K., Krassnigg, A., Schopper, T., Resch, V.

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).

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.

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.

Innophore's 3D point clouds provide a head start in monitoring emerging SARS-CoV-2 variant

Gruber, C.C., Resch, V.

spike protein corona omicron delta covid19

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).

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).

Structural basis for inhibition of the AAA-ATPase Drg1 by diazaborine

Prattes, M., Grishkovskaya, I., Hodirnau, VV. et al. Nat Commun 12, 3483 (2021).

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.

Criteria for Engineering Cutinases: Bioinformatics Analysis of Catalophores

Fortuna, S., Cespugli, M., Todea, A., et al. Catalysts 2021, 11, 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.

A Fungal Ascorbate Oxidase with Unexpected Laccase Activity

Braunschmid, V., Fuerst, S., Perz, V., et al.  Int. J. Mol. Sci. 2020, 21, 5754.
catalophore point cloud

Determining novel enzymatic functionalities using three-dimensional point clouds representing physico chemical properties of protein cavities

Gruber, K., Steinkellner, G., Gruber C.C.

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).