Ursula Kahler

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Klaus LiedlProfessor for Theoretical Chemistry, University of InnsbruckVerified email at uibk.ac.at
Anna Sophia KamenikPostdoctoral Researcher, ETH ZürichVerified email at phys.chem.ethz.ch
Johannes KramlGeneral, Inorganic and Theoretical Chemistry, University of InnsbruckVerified email at uibk.ac.at
Julian FuchsBoehringer IngelheimVerified email at boehringer-ingelheim.com
Florian HoferInstitute for General, Inorganic and Theoretical Chemistry, University of InnsbruckVerified email at uibk.ac.at
Franz WaiblPhD student, University of InnsbruckVerified email at uibk.ac.at
Michael SchauperlML Engineer, HotSpot TherapeuticsVerified email at hotspotthera.com
Johannes R. LoefflerUniversity of InnsbruckVerified email at uibk.ac.at
Monica L. Fernández-QuinteroPostdoctoral researcher at University of InnsbruckVerified email at uibk.ac.at
Roland G. HuberBioinformatics Institute - Agency for Science, Technology and Research A*STAR, SingaporeVerified email at bii.a-star.edu.sg
Christian KramerRoche BaselVerified email at roche.com
Patrick QuoikaPostdoctoral Researcher, Theoretical Biophysics, Technical University of MunichVerified email at tum.de
Gabriele CrucianiUniversità di PerugiaVerified email at unipg.it
Maren PodewitzAssistant Professor, Theoretical Chemistry, TU WienVerified email at tuwien.ac.at

Ursula Kahler

General, Anorganic and Theoretical Chemistry, University of Innsbruck

Verified email at uibk.ac.at

Molecular Dynamics Proteases Protein Recognition Enhanced Sampling Markov State Models


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Characterizing the diversity of the CDR-H3 loop conformational ensembles in relationship to antibody binding properties ML Fernández-Quintero, JR Loeffler, J Kraml, U Kahler, AS Kamenik, ... Frontiers in immunology 9, 3065, 2019	48	2019
Catalytic Site pK_a Values of Aspartic, Cysteine, and Serine Proteases: Constant pH MD Simulations F Hofer, J Kraml, U Kahler, AS Kamenik, KR Liedl Journal of chemical information and modeling 60 (6), 3030-3042, 2020	23	2020
Localization of Millisecond Dynamics: Dihedral Entropy from Accelerated MD AS Kamenik, U Kahler, JE Fuchs, KR Liedl Journal of chemical theory and computation 12 (8), 3449-3455, 2016	23	2016
Dynamics govern specificity of a protein-protein interface: substrate recognition by thrombin JE Fuchs, RG Huber, BJ Waldner, U Kahler, S von Grafenstein, C Kramer, ... PLoS One 10 (10), e0140713, 2015	22	2015
Polarizable and non-polarizable force fields: Protein folding, unfolding, and misfolding AS Kamenik, PH Handle, F Hofer, U Kahler, J Kraml, KR Liedl The Journal of Chemical Physics 153 (18), 185102, 2020	18	2020
Protein-Protein Binding as a Two-Step Mechanism: Preselection of Encounter Poses during the Binding of BPTI and Trypsin U Kahler, AS Kamenik, F Waibl, J Kraml, KR Liedl Biophysical Journal 119 (3), 652-666, 2020	12	2020
Macrocycle Cell Permeability Measured by Solvation Free Energies in Polar and Apolar Environments AS Kamenik, J Kraml, F Hofer, F Waibl, PK Quoika, U Kahler, M Schauperl, ... Journal of chemical information and modeling 60 (7), 3508-3517, 2020	11	2020
Solvation Thermodynamics in Different Solvents: Water–Chloroform Partition Coefficients from Grid Inhomogeneous Solvation Theory J Kraml, F Hofer, AS Kamenik, F Waibl, U Kahler, M Schauperl, KR Liedl Journal of Chemical Information and Modeling 60 (8), 3843-3853, 2020	8	2020
Sodium-induced population shift drives activation of thrombin U Kahler, AS Kamenik, J Kraml, KR Liedl Scientific Reports 10 (1), 1-10, 2020	7	2020
Electrostatic recognition in substrate binding to serine proteases BJ Waldner, J Kraml, U Kahler, A Spinn, M Schauperl, M Podewitz, ... Journal of Molecular Recognition 31 (10), e2727, 2018	7	2018
An unexpected switch in peptide binding mode: from simulation to substrate specificity U Kahler, JE Fuchs, P Goettig, KR Liedl Journal of Biomolecular Structure and Dynamics 36 (15), 4072-4084, 2018	4	2018

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