Klaus R. Liedl

Dr. Susanne von Grafenstein

Affiliation

Theoretical Chemistry
Faculty of Chemistry and Pharmacy
Center for Molecular Biosciences
Leopold-Franzens-University Innsbruck
Susanne von Grafenstein

Contact

Susanne.Grafenstein@uibk.ac.at

Research

Virtual Screening

Molecular Dynamics Simulation

Drug Metabolism

New Inhibitors of Influenza Neuraminidase, P23051

Thesis

Virtual Screening on Flexible Protein Targets Cytochrome P450 Enzymes, Liver X Receptors, Neuraminidases

Honours

Recognition Award of the Jury of the Best Student Paper Award 2013, University of Innsbruck, 2013

Young Talents Grant of Leopold-Franzens-University, University of Innsbruck, 01/2011-06/2011

Best Poster Award at the 23th Molecular Modelling Workshop, MGMS-DS Erlangen, 2009

Book Chapters

(How to) Profit from Molecular Dynamics-based Ensemble Docking.
In: Application of Computational Techniques in Pharmacy and Medicine, 2014, in press.

Publications

Independent Metrics for Protein Backbone and Side-chain Flexibility: Time Scales and Effects of Ligand Binding
submitted (2014)

Artocarpin – an inhibitor of Streptococcus pneumoniae targeting the bacterial neuraminidase
submitted (2014)

Complementary assays helping to overcome challenges for identifying neuraminidase inhibitors
submitted (2014)

Dynamics Govern Specificity of a Protein-Protein Interface: Substrate Recognition by Thrombin
submitted (2014)

The Impact of Nitration on the Structure and Immunogenicity of the Major Birch Pollen Allergen Bet v 1.0101
PLOS ONE 9 (2014) e104520

Precursors for Cytochrome P450 Profiling Breath Tests from an in silico Screening Approachi.
Journal of Breath Research 8 (2014) 046001

Heteroaromatic π-stacking Energy Landscapes
Journal of Chemical Information and Modeling 54 (2014) 1374-1379

Specificity of a Protein-Protein Interface: Local Dynamics Direct Specificity of Effector Caspases.
Proteins 82 (2014) 546-555

A Computer-guided Approach to Access the Anti-Influenza Activity of Licorice Constituents.
Journal of Natural Products 77 (2014) 563-570

Interface Dynamics Explain Assembly Dependency of Influenza Neuraminidase Catalytic Activity.
Journal of Biomolecular Structure and Dynamics (2013) in press

Substrate-Driven Mapping of the Degradome Comparing Sequence Logo.
PLoS Computational Biology (2013) e1003353

Entropy from State Probabilities: Hydration Entropy of Cations.
Journal of Physical Chemistry B 117 (2013) 6466-6472

Cleavage Entropy as a Quantitative Measure of Protease Specificity.
PLoS Computational Biology 9 (2013) e1003007

Characterisation of Nox4 Inhibitors from Edible Plants.
Planta Medica 79 (2013) 244-252

Butyltin(IV) Benzoates: Inhibition of Thioredoxin Reductase, Tumor Cell Growth Inhibition, and Interactions with Proteins.
ChemMedChem 8 (2013) 256-264

Dynamic Regulation of Phenylalanine Hydroxylase by Simulated Redox Manipulation.
PLoS ONE 7 (2012), e53005

Identification of Novel Liver X Receptor Activators by Structure-based Modeling.
Journal of Chemical Information and Modeling 52 (2012), 1391-1400

Influenza Neuraminidase: A Druggable Target for Natural Compounds.
Natural Product Reports 29 (2012) 11-36

Proteinflexibilität der Neuraminidase öffnet neue Möglichkeiten für die Wirkstoffentwicklung.
Pharmazie in unserer Zeit 40 (2011) 99-100

Talks

"Novel synthetic inhibitors of influenza neuraminidase / nucleoprotein: a structure based analysis", FLU Workshop 2014, Innsbruck, 03/2014 "Computational techniques in drug discovery with focus on antiviral drugs", 2nd NANODRUG International Scientific Meeting, Biarritz, 09/2013

"Structural View on Bacterial Neuraminidases", FLU-Workshop 2013, University of Innsbruck, Innsbruck 02/2013

"Influenza Nucleoprotein Virtual Screening for Ligands at Nucleozin Binding Site", NANODRUG Modeller Meeting, Innsbruck, 06/2013

"Dynamical Background of Influenza Neuraminidase Quaternary Assembly and Catalytic Activity", FLU-Workshop 2012, Institute of Virology and Antiviral Therapy, Jena University Hospital, Jena, 07/2012

"In Silico Models of Membrane Permeation", 1st NANODRUG International Scientific Meeting, London, 06/2012

"Interface Dynamics Explain Assembly Dependency of Influenza Neuraminidase Catalytic Activity", ISQBP President's Meeting 2012, Stockholm, 06/2012

"Impact of Tetramerization on Neuraminidase Dynamics and Binding Site Dynamics", 3rd Life Science Meeting, Igls, 09/2011

"Impact of Tetramerization on Neuraminidase Dynamics", 25th Molecular Modeling Workshop, Erlangen, 04/2011

"Targeting the TrxR protein-protein-interface by knowledge based virtual screening", 24th Molecular Modeling Workshop, Erlangen, 03/2010

Posters

"Similarity in Shape and Electrostatics Guide Virtual Screening for Novel Influenza Nucleoprotein Ligands", Gordon Research Conference on Computer Aided Drug Design, West Dover VT, 07/2013

"Interface Dynamics Explain Assembly Dependency of Influenza Neuraminidase Catalytic Activity", 4th Life Science Meeting, Igls, 09/2012

"Impact of Tetramerization on Neuraminidase Dynamics and Binding Site Dynamics", International Workshop New Approaches in Drug Design and Discovery, Schloss Rauischholzhausen, Marburg, 03/2012

"Impact of Tetramerization on Neuraminidase Dynamics and Binding Site Dynamics", 26th Molecular Modeling Workshop, Erlangen, 03/2012

"Impact of Tetramerization on Neuraminidase Dynamics and Binding Site Dynamics", 495th Wilhelm and Else Heraeus Seminar: Frontiers in Biomolecular Simulation - Modeling Processes on a Large Scale, Bad Honnef, 01/2012

"Impact of Tetramerization on Neuraminidase Dynamics and Binding Site Dynamics", 7th Meeting of PhD Students, Innsbruck, 11/2011

"Impact of Tetramerization on Neuraminidase Dynamics and Binding Site Dynamics", Joint Meeting of the Austrian and German Pharmaceutical Societies, Innsbruck, 09/2011

"Molecular Dynamics Simulations of Neuraminidase - N1 Subtype", 25th Molecular Modeling Workshop, Erlangen, 04/2011

"Molecular Dynamics Simulations of Neuraminidase - N1 Subtype", 6th Meeting of Doctoral Students from Innsbruck's University, Innsbruck, 11/2010

"Structure based modeling on liver X receptors", Molecular Modeling Workshop, Erlangen, 09/2009 (poster award)

"Structure based modeling on liver X receptors", Life Science Meeting, Igls, 09/2009