Ursula Kahler - Google Scholar

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	All	Since 2015
Citations	62	61
h-index	4	4
i10-index	3	3

201620172018201920203 8 9 13 28

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Klaus LiedlProfessor for Theoretical Chemistry, University of InnsbruckVerified email at uibk.ac.at
Anna Sophia KamenikGeneral, Inorganic and Theoretical Chemistry, University of InnsbruckVerified email at uibk.ac.at
Johannes KramlGeneral, Inorganic and Theoretical Chemistry, University of InnsbruckVerified email at uibk.ac.at
Julian FuchsBoehringer IngelheimVerified email at boehringer-ingelheim.com
Michael SchauperlPostdoctoral researcher, UCSDVerified email at ucsd.edu
Johannes R. LoefflerUniversity of InnsbruckVerified email at uibk.ac.at
Monica L. Fernández-QuinteroUniversity 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
Florian HoferGeneral, Inorganic and Theoretical Chemistry, University of InnsbruckVerified email at uibk.ac.at
Franz WaiblPhD student, University of InnsbruckVerified email at uibk.ac.at
Gabriele CrucianiUniversità di PerugiaVerified email at unipg.it
Maren PodewitzPostdoctoral researcher, Theoretical Chemistry, University of InnsbruckVerified email at uibk.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	20	2019
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	18	2015
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	14	2016
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	4	2018
Sodium-induced population shift drives activation of thrombin U Kahler, AS Kamenik, J Kraml, KR Liedl Scientific Reports 10 (1), 1-10, 2020	3	2020
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	2	2018
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	1	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		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		2020
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, 2020		2020

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