Publications by authors named "Gruber Christian C"

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AlphaFold 3 is great - but it still needs human help to get chemistry right.
Georg Steinkellner, Wolfgang Kroutil, Karl Gruber, Christian C Gruber

Nature· January 2025

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Cavity-Based Discovery of New Fatty Acid Photodecarboxylases.
Stefan Simić, Marco Cespugli, Michael C Hetmann, Ursula Kahler, Valentina Jurkaš

Chembiochem· December 2024

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CavitOmiX Drug Discovery: Engineering Antivirals with Enhanced Spectrum and Reduced Side Effects for Arboviral Diseases.
Lena Parigger, Andreas Krassnigg, Michael Hetmann, Anna Hofmann, Karl Gruber

Viruses· July 2024

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Folding the human proteome using BioNeMo: A fused dataset of structural models for machine learning purposes.
Michael Hetmann, Lena Parigger, Hassan Sirelkhatim, Abraham Stern, Andreas Krassnigg

Sci Data· June 2024

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AI-assisted structural consensus-proteome prediction of human monkeypox viruses isolated within a year after the 2022 multi-country outbreak.
Lena Parigger, Andreas Krassnigg, Stefan Grabuschnig, Karl Gruber, Georg Steinkellner

Microbiol Spectr· December 2023

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Accelerating Biocatalysis Discovery with Machine Learning: A Paradigm Shift in Enzyme Engineering, Discovery, and Design.
Braun Markus, Gruber Christian C, Krassnigg Andreas, Kummer Arkadij, Lutz Stefan

ACS Catal· November 2023

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Optimizing variant-specific therapeutic SARS-CoV-2 decoys using deep-learning-guided molecular dynamics simulations.
Katharina Köchl, Tobias Schopper, Vedat Durmaz, Lena Parigger, Amit Singh

Sci Rep· January 2023

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Recent changes in the mutational dynamics of the SARS-CoV-2 main protease substantiate the danger of emerging resistance to antiviral drugs.
Lena Parigger, Andreas Krassnigg, Tobias Schopper, Amit Singh, Katharina Tappler

Front Med (Lausanne)· December 2022

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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.
Vedat Durmaz, Katharina Köchl, Andreas Krassnigg, Lena Parigger, Michael Hetmann

Sci Rep· August 2022

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Structural basis for inhibition of the AAA-ATPase Drg1 by diazaborine.
Michael Prattes, Irina Grishkovskaya, Victor-Valentin Hodirnau, Ingrid Rössler, Isabella Klein

Nat Commun· June 2021

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Serine 477 plays a crucial role in the interaction of the SARS-CoV-2 spike protein with the human receptor ACE2.
Amit Singh, Georg Steinkellner, Katharina Köchl, Karl Gruber, Christian C Gruber

Sci Rep· February 2021

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Crystal structure of the Saccharomyces cerevisiae monoglyceride lipase Yju3p.
Philipp Aschauer, Srinivasan Rengachari, Joerg Lichtenegger, Matthias Schittmayer, Krishna Mohan Padmanabha Das

Biochim Biophys Acta· May 2016

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Identification of promiscuous ene-reductase activity by mining structural databases using active site constellations.
Georg Steinkellner, Christian C Gruber, Tea Pavkov-Keller, Alexandra Binter, Kerstin Steiner

Nat Commun· June 2014

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Fusion of binding domains to Thermobifida cellulosilytica cutinase to tune sorption characteristics and enhancing PET hydrolysis.
Doris Ribitsch, Antonio Orcal Yebra, Sabine Zitzenbacher, Jing Wu, Susanne Nowitsch

Biomacromolecules· June 2013

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The 2.5 Å structure of the enterococcus conjugation protein TraM resembles VirB8 type IV secretion proteins.
Nikolaus Goessweiner-Mohr, Lukas Grumet, Karsten Arends, Tea Pavkov-Keller, Christian C Gruber

J Biol Chem· January 2013

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Molecular modeling of lipase binding to a substrate-water interface.
Christian C Gruber, Jürgen Pleiss

Methods Mol Biol· July 2012

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The structure of monoacylglycerol lipase from Bacillus sp. H257 reveals unexpected conservation of the cap architecture between bacterial and human enzymes.
Srinivasan Rengachari, Gustavo A Bezerra, Lina Riegler-Berket, Christian C Gruber, Christian Sturm

Biochim Biophys Acta· July 2012

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Systematic benchmarking of large molecular dynamics simulations employing GROMACS on massive multiprocessing facilities.
Christian C Gruber, Jürgen Pleiss

J Comput Chem· March 2011

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Orchestration of concurrent oxidation and reduction cycles for stereoinversion and deracemisation of sec-alcohols.
Constance V Voss, Christian C Gruber, Kurt Faber, Tanja Knaus, Peter Macheroux

J Am Chem Soc· October 2008

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Deracemization of secondary alcohols through a concurrent tandem biocatalytic oxidation and reduction.
Constance V Voss, Christian C Gruber, Wolfgang Kroutil

Angew Chem Int Ed Engl· March 2008

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Emulation of racemase activity by employing a pair of stereocomplementary biocatalysts.
Christian C Gruber, Bettina M Nestl, Johannes Gross, Petra Hildebrandt, Uwe T Bornscheuer

Chemistry· November 2007

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An algorithm for the deconvolution of mass spectroscopic patterns in isotope labeling studies. Evaluation for the hydrogen-deuterium exchange reaction in ketones.
Christian C Gruber, Gustav Oberdorfer, Constance V Voss, Jennifer M Kremsner, C Oliver Kappe

J Org Chem· July 2007

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Biocatalytic deuterium- and hydrogen-transfer using over-expressed ADH-'A': enhanced stereoselectivity and 2H-labeled chiral alcohols.
Klaus Edegger, Christian C Gruber, Tina M Poessl, Sabine R Wallner, Iván Lavandera

Chem Commun (Camb)· June 2006

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