Ursula Kahler
Ursula Kahler
General, Anorganic and Theoretical Chemistry, University of Innsbruck
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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
Catalytic Site pKa 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
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
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
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
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
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
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
Sodium-induced population shift drives activation of thrombin
U Kahler, AS Kamenik, J Kraml, KR Liedl
Scientific Reports 10 (1), 1-10, 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
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
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