Klaus R. Liedl Research Team Homepage

Mag. Dr. Hannes Wallnöfer

Affiliation

Theoretical Chemistry
Faculty of Chemistry and Pharmacy
Center for Molecular Biosciences
Leopold-Franzens-University Innsbruck
Hannes Wallnoefer

Contact

Innrain 52a, A-6020 Innsbruck, Austria
Hannes.Wallnoefer@uibk.ac.at
+43(512)507-5154

Research

Prediction of Gibbs Free Energy for Protein-Ligand complexes

Entropy Calculation relying on MD Ensembles

Protein Dynamics and Structural Flexibility with special focus on the Influence of Water Molecules

QM calculations for Protein-Ligand complexes

Chemoinformatics and Virtual Screening

17α-hydroxylase,17,20-lyase (CYP17) - generation of a special feature for pharmacophore modeling (diploma thesis, 2007)

Publications

"A GRID-derived Water Network Stabilizes Molecular Dynamics Computer Simulations of a Protease", Journal of Chemical Information and Modeling, 2011, 51 (11), 2860–2867

"A Challenging System: Free Energy Prediction for Factor Xa", Journal of Computational Chemistry, 2011, 32 (8), 1743-1752

"First Principles-Based Calculations of Free Energy of Binding: Application to Ligand Binding in a Self-Assembling Superstructure", Journal of Chemical Theory and Computation, 2011, 7 (4), 1102-1108

"Backbone flexibility controls the activity and specificity of a protein-protein interface – specificity in snake venom metalloproteases (SVMPs)", Journal of Cheminformatics, 2011, 3, O22

"Side Chain Oxidation Modulates Local Dynamics of Phenylalanine Hydroxylase", Pteridines, 2011, 22 (2), 31-32

"Backbone Flexibility Controls the Activity and Specificity of a Protein-Protein Interface - Specificity in Snake Venom Metalloproteases", Journal of the American Chemical Society, 2010, 132 (30), 10330–10337

"Dispersion Dominated Halogen-π Interactions: Energies and Locations of Minima", Physical Chemistry Chemical Physics, 2010, 12, 14941-14949

"Challenges for Computer Simulations in Drug Design", In: Kinetics and Dynamics: From Nano- to Bio-Scale, Challenges and Advances in Computational Chemistry and Physics; Springer Verlag 2010, 16, 431-457

"A Highly Complex Water Network Stabilizes a Globular Protein: A Molecular Dynamics Simulation Study on Factor Xa", The Journal of Physical Chemistry B, 2010, 114 (21), 7405–7412

Talks

"Flexibility Controls Specificity of Snake Venom Metalloproteases", Young Modellers Forum 2011, London, 11/2011

"Factor Xa as a Delicate Target for Free Energy Calculation", Yale University, New Haven, CT, 07/2011

"Molecular Dynamics Simulations of Biological Systems", 2nd Austrian High Performance Computing Workshop, Salzburg, 05/2011

"Obstacles for Molecular Dynamics Simulations: Hydration and Ligand Interactions of factor Xa", Workshop Biomolecular Simulation, Vienna, 04/2011

"Flexibility Controls Specificity of Snake Venom Metalloproteases", 25th Molecular Modelling Workshop, Erlangen, 04/2011
(Best Lecture Award)

"Backbone Flexibility Controls the Activity and Specificity of a Protein-Protein Interface – Specificity in Snake Venom Metalloproteases (SVMPs)", 6. German Conference on Chemoinformatics, Goslar, 11/2010

"Backbone Flexibility Controls the Activity and Specificity of a Protein-Protein Interface – Specificity in Snake Venom Metalloproteases (SVMPs)", LifeScience Meeting, Igls, 09/2010

"Generation of a Special Iron-binding Feature - Pharmacophore Modeling of CYP17", 4th Annual CMBI Meeting, Igls, 09/2007

"Modelling of CYP17", 21st "Darmstadt" Molecular Modeling Workshop, Erlangen, 05/2007

Posters

"Hydration Patterns, Dispersion Interactions and Binding Free Energies of Factor Xa Ligands", 3rd Life Science Meeting, Igls, 09/2011

"Prediction of NMR Order Parameters from Molecular Dynamics Simulations", 3rd Life Science Meeting, Igls, 09/2011

"Local dynamics in serine protease recognition", 3rd Life Science Meeting, Igls, 09/2011

"Impact of tetramerization on neuraminidas dynamics and binding site conformations", Joint Meeting of the Austrian and German Pharmaceutical Societies, Innsbruck, 09/2011

"Local dynamics in serine protease recognition", Joint Meeting of the Austrian and German Pharmaceutical Societies, Innsbruck, 09/2011

"Hydration, Dispersion Interactions and Binding Free Energies of factor Xa Ligands", Gordon Research Conference on Computer Aided Drug Design, West Dover, VT, 07/2011

"Local Dynamics in Serine Protease Recognition", Gordon Research Conference on Computer Aided Drug Design, West Dover, VT, 07/2011

"Water Molecules Control Protein Structure and Ligand Affinity to fXa", 25th Molecular Modelling Workshop, Erlangen, 04/2011

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

"Shape and Dynamics of Transcription Factor Binding Sites", 25th Molecular Modelling Workshop, Erlangen, 04/2011

"Water Molecules Control Protein Structure and Ligand Affinity to fXa", 6th Meeting of PhD students of UIBK, Innsbruck, 11/2010

"Molecular Dynamics Simulations of Neuraminidase - N1 Subtype -", 6th Meeting of PhD students of UIBK, Innsbruck, 11/2010

“From Ensembles to Entropy - A Thermostatistical Approach“, MipTec, Basel, 09/2010

“Shape and Dynamics of Transcription Factor Binding Sites“, MipTec, Basel, 09/2010

“From Ensembles to Entropy - A Thermostatistical Approach“, 2nd LIFE SCIENCE Meeting, Igls, 09/2010

“Shape and Dynamics of Transcription Factor Binding Sites“, 2nd LIFE SCIENCE Meeting, Igls, 09/2010

"Water Molecules Control Protein Structure and Ligand Affinity to fXa", ISQBP President`s Meeting, Folding and Recognition: Similarities and Differences, Cetraro, 06/2010

"Enropy Spaces from MD Ensembles", ISQBP President`s Meeting, Folding and Recognition: Similarities and Differences, Cetraro, 06/2010

"Sequence-Dependent Shape and Dynamics of DNA", ISQBP President`s Meeting, Folding and Recognition: Similarities and Differences, Cetraro, 06/2010

"Sequential and Structural Comparison of Hemorrhagic and Non-hemorrhagic P-I SVMPs and Specific MD Simulations lead to New Insight into Hemorrhagic Activity", 10th Meeting of the Pan American Section of the International Society on Toxicology (IST), San José, 04/2010

"A Highly Complex Water Network Stabilizes a Globular Protein: A Molecular Dynamics Simulation Study on Factor Xa", 239th ACS National Meeting & Exposition, San Francisco, 03/2010

"Prediction of Entropy Relying on Phase Space Inhomogeneities", 239th ACS National Meeting & Exposition, San Francisco, 03/2010

"MD Simulations and MMPB/GBSA Free Energy Calculations for Blood Coagulation Factor Xa", ISQBP President`s Meeting, Pushing the Boundaries of Biomolecular Simulations, Ascona, 06/2008

"Different Handling of Hydrophobic Pocket and Consequences for Screening Results in Catalyst, Phase and MOE", Strasbourg Summer School on Chemoinformatics, Obernai, 06/2008

"Different Handling of a Hydrophobic Pocket and Consequences for Screening Results in Catalyst, Phase and MOE", 22nd "Darmstadt" Molecular Modeling Workshop, Erlangen, 04/2008

"Evaluation of Pharmacophore Modeling Based Virtual Screening: Comparative Assessment of Catalyst, Phase and MOE at the Example of HRV Coat Protein", 234th ACS National Meeting, Boston, 08/2007

"17α - Hydroxylase, 17,20-lyase (CYP17) - generation of a special feature for pharmacophore modeling", 3rd Annual CMBI Meeting, Vill, 09/2006

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