| 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 | 79 | 2020 |
| 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 | 45 | 2020 |
| Mutation of framework residue H71 results in different antibody Paratope States in solution ML Fernández-Quintero, KB Kroell, F Hofer, JR Riccabona, KR Liedl Frontiers in immunology, 243, 2021 | 29 | 2021 |
| Conformational Ensembles of Antibodies Determine Their Hydrophobicity F Waibl, ML Fernández-Quintero, AS Kamenik, J Kraml, F Hofer, ... Biophysical Journal 120 (1), 143-157, 2021 | 26 | 2021 |
| Mechanisms responsible for ω-pore currents in Cav calcium channel voltage-sensing domains S Monteleone, A Lieb, A Pinggera, G Negro, JE Fuchs, F Hofer, ... Biophysical journal 113 (7), 1485-1495, 2017 | 24 | 2017 |
| Conformational selection of allergen-antibody complexes—surface plasticity of paratopes and epitopes ML Fernández-Quintero, JR Loeffler, F Waibl, AS Kamenik, F Hofer, ... Protein Engineering, Design and Selection 32 (11), 513-523, 2019 | 21 | 2019 |
| X-Entropy: A Parallelized Kernel Density Estimator with Automated Bandwidth Selection to Calculate Entropy J Kraml, F Hofer, PK Quoika, AS Kamenik, KR Liedl Journal of Chemical Information and Modeling 61 (4), 1533-1538, 2021 | 20 | 2021 |
| 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 | 20 | 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 | 19 | 2020 |
| Inverse relation between structural flexibility and IgE reactivity of Cor a 1 hazelnut allergens S Führer, AS Kamenik, R Zeindl, B Nothegger, F Hofer, N Reider, ... Scientific Reports 11 (1), 1-14, 2021 | 16 | 2021 |
| In silico Design of Phl p 6 Variants With Altered Fold-Stability Significantly Impacts Antigen Processing, Immunogenicity and Immune Polarization P Winter, S Stubenvoll, S Scheiblhofer, IA Joubert, L Strasser, C Briganser, ... Frontiers in immunology 11, 1824, 2020 | 13 | 2020 |
| Structure and Zeatin Binding of the Peach Allergen Pru p 1 R Eidelpes, F Hofer, M Röck, S Führer, AS Kamenik, KR Liedl, ... Journal of Agricultural and Food Chemistry 69 (29), 8120-8129, 2021 | 11 | 2021 |
| pH-Dependent Protonation of the Phl p 6 Pollen Allergen Studied by NMR and cpH-aMD F Hofer, V Dietrich, AS Kamenik, M Tollinger, KR Liedl Journal of chemical theory and computation 15 (10), 5716-5726, 2019 | 9 | 2019 |
| Grid inhomogeneous solvation theory for cross-solvation in rigid solvents F Waibl, J Kraml, VJ Hoerschinger, F Hofer, AS Kamenik, ... The Journal of Chemical Physics 156 (20), 204101, 2022 | 8 | 2022 |
| pH-Induced Local Unfolding of the Phl p 6 Pollen Allergen from cpH-MD F Hofer, AS Kamenik, ML Fernández-Quintero, J Kraml, KR Liedl Frontiers in Molecular Biosciences 7, 477, 2020 | 8 | 2020 |
| Dynamics rationalize Proteolytic Susceptibility of the Major Birch Pollen Allergen Bet v 1 AS Kamenik, F Hofer, PH Handle, KR Liedl Frontiers in Molecular Biosciences 7, 18, 2020 | 7 | 2020 |
| pH-dependent structural diversity of profilin allergens determines thermal stability F Hofer, AL Fischer, AS Kamenik, F Waibl, ML Fernández-Quintero, ... Frontiers in Allergy, 2022 | 4 | 2022 |
| Implementation of the Freely Jointed Chain Model to Assess Kinetics and Thermodynamics of Thermosensitive Coil–Globule Transition by Markov States PK Quoika, ML Fernández-Quintero, M Podewitz, F Hofer, KR Liedl The Journal of Physical Chemistry B 125 (18), 4898-4909, 2021 | 4 | 2021 |
| Profiling selectivity of chagasin mutants towards cysteine proteases cruzain or cathepsin L through molecular dynamics simulations NP Toman, AS Kamenik, LH Santos, F Hofer, KR Liedl, RS Ferreira Journal of Biomolecular Structure and Dynamics 39 (16), 5940-5952, 2021 | 3 | 2021 |
| Conformational Shifts of Stacked Heteroaromatics: Vacuum vs. Water Studied by Machine Learning JR Loeffler, ML Fernández-Quintero, F Waibl, PK Quoika, F Hofer, ... Frontiers in chemistry, 179, 2021 | 3 | 2021 |
Klaus LiedlProfessor for Theoretical Chemistry, University of InnsbruckOverená e-mailová adresa na: uibk.ac.at