Klaus R. Liedl

Ursula Kahler, MSc

Affiliation

Theoretical Chemistry
Faculty of Chemistry and Pharmacy
Center for Molecular Biosciences
Leopold-Franzens-University Innsbruck
Ursula Kahler

Contact

CCB – Center for Chemistry and Biomedicine
Room L.01.121
Innrain 80/82, A-6020 Innsbruck, Austria
Ursula.Kahler@uibk.ac.at
+43(512)507-57121

Research

Flexibility and Specificity of Proteases
Conformational Diversity of Thrombin
Enhanced Sampling Techniques
Markov State Models

Publications

"An Unexpected Switch in Peptide Binding Mode: From Simulation to Substrate Specificity"
Journal of Biomolecular Structure and Dynamics 2017, accepted for publication.

"Localization of Millisecond Dynamics: Dihedral Entropy from Accelerated MD"
Journal of Chemical Theory and Computation 2016, 12, 3449–3455.

"Dynamics Govern Specificity of a Protein-Protein Interface: Substrate Recognition by Thrombin"
PLoS ONE 2015, 10, e0140713.

Talks

"Linking Conformational States of Thrombin from Experiment and Molecular Dynamics"
Life Science PhD Meeting Innsbruck 2017, Innsbruck (AT), April 2017.

"Activity and Flexibility of Thrombin"
34th Winter School on Proteinases and Inhibitors, Tiers (IT), March 2017.

"Exceeding Sampling Limits in Molecular Dynamics of Biomolecules"
4th Winterschool of the Doctoral Programme Computational Interdisciplinary Modelling, Obergurgl (AT), February 2017.

"Mapping Conformational States of Thrombin by Comparison of X-Ray Structures"
33rd Winter School on Proteinases and Inhibitors, Tiers (IT), February 2016.

Posters

"Localized Entropy Metric for Accelerated Molecular Dynamics"
4th Winterschool of the Doctoral Programme Computational Interdisciplinary Modelling, Obergurgl (AT), February 2017.

"Conformational Conformational States of Thrombin by Comparison of X-Ray Structures"
6th CMBI Meeting Innsbruck, Gnadenwald (AT), March 2016.