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Johannes Kraml
Johannes Kraml
General, Inorganic and Theoretical Chemistry, University of Innsbruck
Verified email at uibk.ac.at - Homepage
Title
Cited by
Cited by
Year
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
482019
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
312019
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
262019
Late‐Stage Functionalization of Drug‐Like Molecules Using Diversinates
CA Kuttruff, M Haile, J Kraml, CS Tautermann
ChemMedChem 13 (10), 983-987, 2018
242018
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
232020
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
212019
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
182020
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
132020
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
122020
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
102021
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
92020
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
72021
Sodium-induced population shift drives activation of thrombin
U Kahler, AS Kamenik, J Kraml, KR Liedl
Scientific Reports 10 (1), 1-10, 2020
72020
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
72018
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 36 (2), 101-116, 2022
42022
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
42020
OCD. py-Characterizing immunoglobulin inter-domain orientations
VJ Hoerschinger, ML Fernández-Quintero, F Waibl, J Kraml, A Bujotzek, ...
bioRxiv, 2021
22021
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
12021
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
2022
Conformational Sampling and Cell Permeability of Macrocycles
AS Kamenik, J Kraml, F Hofer, F Waibl, PK Quoika, U Kahler, M Schauperl, ...
EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS 50 (SUPPL 1), 158-158, 2021
2021
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