Klaus R. Liedl Research Team Homepage

Dipl. Ing. Birgit Waldner

Affiliation

Theoretical Chemistry
Faculty of Chemistry and Pharmacy
Center for Molecular Biosciences
Leopold-Franzens-University Innsbruck
Birgit Waldner

Contact

CCB - Centrum für Chemie und Biomedizin (Room L.01.141)
Innrain 80/82, A-6020 Innsbruck, Austria
Birgit.Waldner@uibk.ac.at
+43(512)507-57137

Research

Theoretical structural biology, medicinal chemistry, biochemistry and virtual screening including:

-Investigation of the molecular determinants of serine protease specificity

-Protease substrate based virtual screening with ROCS

- Metal-assisted transformations at thiazole towards bioactive compounds

- Biological testing of ligands for neurogenic activity in mouse C2C12-cells

- Synthesis of DNA-probes for the early-detection of cancer

- Impact of FOXO3-inhibitors on chemotherapy resistant neuroblastoma cells

Awards

Poster prize, Molecular Modeling Workshop Erlangen, 2016

Recipient of OEAW DOC-grant, 2015

Best talk award (3rd place), Molecular Modeling Workshop Erlangen, 2014

Würdigungspreis 2010 by the BMWF Austria

Leistung sichtbar machen und belohnen-award 2010 by the Stiftung Sparkasse South Tyrol

Publications

"Quantitative Correlation of Conformational Binding Enthalpy with Substrate Specificity of Serine Proteases"
J. Phys. Chem. B, 2016, 120 (2), pp 299-308.

"Protease Inhibitors in View of Peptide Substrate Databases"
J. Chem. Inf. Model., 2016, 56 (6), pp 1228-1235.

"Characterizing Protease Specificity: How Many Substrates Do We Need?"
PloS one 10.11 (2015): e0142658.

"Independent Metrics for Protein Backbone and Side-Chain Flexibility: Time Scales and Effects of Ligand Binding"
J. Chem. Theory Comput., 2015, 11 (3), pp 851-860.

"Dynamics Govern Specificity of a Protein-Protein Interface: Substrate Recognition by Thrombin."
PloS one 10.10 (2015): e0140713.

"Synthesis of endo- and exo-N-Protected 5-Arylated 2-Aminothiazoles through Direct Arylation: An Efficient Route to Cell Differentiation Accelerators"
European Journal of Organic Chemistry 2015.21 (2015): 4765-4771.

"Synthesis of 5-arylated N-arylthiazole-2-amines as potential skeletal muscle cell differentiation promoters”
Bioorganic & Medicinal Chemistry Letters (2011), 21(7).

"Studying competitive lithiations at alpha-, ortho-, and benzylic positions in various N-protected aniline derivatives "
Tetrahedron (2011), 67(16), 2895-2904.

Talks

"From Substrate Space to Small Molecule Space"
30th Molecular Modeling Workshop, Erlangen, 07.04.2016.

"Using BioGPS and Molecular Dynamics Simulations to Identify Molecular Determinants of Serine Protease Substrate Specificity"
6th CMBI Meeting, Gnadenwald, 03.03.2016.

"Using BioGPS and Molecular Dynamics Simulations to Identify Molecular Determinants of Serine Protease Substrate Specificity"
14th Scandinavian Symposium on Chemometrics (SSC14), Chia, 16.06.2015.

"Molecular Mechanisms of fXa Substrate Recognition"
32nd Winter School on Proteinases and Their Inhibitors, Tiers, 27.02.2015.

"Explaining Protein-Protein Interfaces in Protease Recognition with Local Dynamics and Local Interaction Potentials"
28th Molecular Modeling Workshop, Erlangen, 18.03.2014.

"Explaining protein-protein interfaces in protease recognition with local dynamics"
31st Winter School on Proteinases and Their Inhibitors, Tiers, 28.02.2014.

Posters

"From Substrate Space to Small Molecule Space"
30th Molecular Modeling Workshop, Erlangen, 07.04.2016.

"Selective Targeting of T. Cruzi and T. Brucei Cysteine Proteases"
23rd Congress of the International Union for Biochemistry and Molecular Biology, Foz do Iguaçu, 24.08.2015.

"Impact of Local Dynamics and Local Interaction Potentials on Serine Protease Recognition"
10th Meeting of Life Science PhD Students of Innsbruck, Innsbruck, 14.11.2014.

"Impact of local dynamics and local interaction potentials on serine protease recognition"
6th Life Science Meeting Innsbruck 2014, Innsbruck, 24.09.2014.

"Impact of Local Dynamics and Local Interaction Potentials on Serine Protease Recognition"
Gordon Research Seminar - Proteolytic Enzymes and Their Inhibitors, Lucca, 21.06.2014.

"Impact of Local Dynamics and Local Interaction Potentials on Serine Protease Recognition"
28th Molecular Modelling Workshop, Erlangen, 19.03.2014.

"Impact of Local Dynamics and Potential Interaction Energies on Serine Protease Recognition"
9th Meeting of Life Science PhD Students of Innsbruck Universities, Innsbruck, 22.11.2013.

"Impact of Local Dynamics on Serine Protease Recognition"
5th ÖGMBT annual meeting: Meeting of the Austrian Association of Molecular Life Sciences and Biotechnology
Innsbruck, 25.-27. September 2013

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