| 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 | 88 | 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 | 79 | 2020 |
| CDR-H3 loop ensemble in solution–conformational selection upon antibody binding ML Fernández-Quintero, J Kraml, G Georges, KR Liedl MAbs 11 (6), 1077-1088, 2019 | 61 | 2019 |
| Solvation Free Energy as a Measure of Hydrophobicity: Application to Serine Protease Binding Interfaces J Kraml, AS Kamenik, F Waibl, M Schauperl, KR Liedl Journal of chemical theory and computation 15 (11), 5872-5882, 2019 | 53 | 2019 |
| 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), 2020 | 45 | 2020 |
| Late‐Stage Functionalization of Drug‐Like Molecules Using Diversinates CA Kuttruff, M Haile, J Kraml, CS Tautermann ChemMedChem 13 (10), 983-987, 2018 | 36 | 2018 |
| Molecular Dynamics Gives New Insights into the Glucose Tolerance and Inhibition Mechanisms on β-Glucosidases LSC Costa, DCB Mariano, REO Rocha, J Kraml, CH Silveira, KR Liedl, ... Molecules 24 (18), 3215, 2019 | 30 | 2019 |
| 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 | 27 | 2020 |
| 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 |
| 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 |
| 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 | 20 | 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 | 19 | 2020 |
| Sodium-induced population shift drives activation of thrombin U Kahler, AS Kamenik, J Kraml, KR Liedl Scientific Reports 10 (1), 1086, 2020 | 12 | 2020 |
| Explicit solvation thermodynamics in ionic solution: extending grid inhomogeneous solvation theory to solvation free energy of salt–water mixtures F Waibl, J Kraml, ML Fernández-Quintero, JR Loeffler, KR Liedl Journal of Computer-Aided Molecular Design, 1-16, 2022 | 11 | 2022 |
| Charge Anisotropy of Nitrogen: Where Chemical Intuition Fails A Spinn, PH Handle, J Kraml, TS Hofer, KR Liedl Journal of chemical theory and computation 16 (7), 4443-4453, 2020 | 9 | 2020 |
| 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), 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, 603644, 2021 | 8 | 2021 |
| OCD. py-Characterizing immunoglobulin inter-domain orientations VJ Hoerschinger, ML Fernández-Quintero, F Waibl, J Kraml, A Bujotzek, ... bioRxiv, 2021.03. 15.435379, 2021 | 5 | 2021 |
| Hydration thermodynamics of cytosolic phospholipase A2 GIVA predict its membrane-associated parts and its highly hydrated binding site S Vasilakaki, J Kraml, M Schauperl, KR Liedl, G Kokotos Journal of Biomolecular Structure and Dynamics, 1-7, 2020 | 1 | 2020 |
Klaus LiedlProfessor for Theoretical Chemistry, University of InnsbruckOverená e-mailová adresa na: uibk.ac.at