| 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 | 89 | 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 |
| Peptidic macrocycles-conformational sampling and thermodynamic characterization AS Kamenik, U Lessel, JE Fuchs, T Fox, KR Liedl Journal of chemical information and modeling 58 (5), 982-992, 2018 | 70 | 2018 |
| Structure of the major apple allergen Mal d 1 L Ahammer, S Grutsch, AS Kamenik, KR Liedl, M Tollinger Journal of agricultural and food chemistry 65 (8), 1606-1612, 2017 | 63 | 2017 |
| 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 |
| Lessons for oral bioavailability: how conformationally flexible cyclic peptides enter and cross lipid membranes SM Linker, C Schellhaas, AS Kamenik, MM Veldhuizen, F Waibl, HJ Roth, ... Journal of medicinal chemistry 66 (4), 2773-2788, 2023 | 39 | 2023 |
| Enhanced sampling without borders: on global biasing functions and how to reweight them AS Kamenik, SM Linker, S Riniker Physical Chemistry Chemical Physics 24 (3), 1225-1236, 2022 | 31 | 2022 |
| 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 |
| 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 | 24 | 2016 |
| Energy penalties enhance flexible receptor docking in a model cavity AS Kamenik, I Singh, P Lak, TE Balius, KR Liedl, BK Shoichet Proceedings of the National Academy of Sciences 118 (36), e2106195118, 2021 | 21 | 2021 |
| 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 |
| Conformational flexibility differentiates naturally occurring Bet v 1 isoforms S Grutsch, JE Fuchs, L Ahammer, AS Kamenik, KR Liedl, M Tollinger International Journal of Molecular Sciences 18 (6), 1192, 2017 | 21 | 2017 |
| 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), 4173, 2021 | 16 | 2021 |
| Thermosensitive hydration of four acrylamide-based polymers in coil and globule conformations PK Quoika, M Podewitz, Y Wang, AS Kamenik, JR Loeffler, KR Liedl The Journal of Physical Chemistry B 124 (43), 9745-9756, 2020 | 15 | 2020 |
| Covalent polyphenol modification of a reactive cysteine in the major apple allergen Mal d 1 J Unterhauser, L Ahammer, T Rainer, R Eidelpes, S Führer, B Nothegger, ... Food Chemistry 410, 135374, 2023 | 14 | 2023 |
Klaus LiedlProfessor for Theoretical Chemistry, University of InnsbruckEmail được xác minh tại uibk.ac.at