Johannes Kraml
Johannes Kraml
General, Inorganic and Theoretical Chemistry, University of Innsbruck
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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
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
Late‐Stage Functionalization of Drug‐Like Molecules Using Diversinates
CA Kuttruff, M Haile, J Kraml, CS Tautermann
ChemMedChem 13 (10), 983-987, 2018
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
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
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
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
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
Sodium-induced population shift drives activation of thrombin
U Kahler, AS Kamenik, J Kraml, KR Liedl
Scientific Reports 10 (1), 1-10, 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
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
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
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
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
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
OCD. py-Characterizing immunoglobulin inter-domain orientations
VJ Hoerschinger, ML Fernandez-Quintero, F Waibl, J Kraml, A Bujotzek, ...
bioRxiv, 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
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, 2020
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