Johannes Kraml

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Klaus LiedlProfessor for Theoretical Chemistry, University of InnsbruckVerified email at uibk.ac.at
Anna Sophia KamenikPostdoctoral Researcher, ETH ZürichVerified email at phys.chem.ethz.ch
Ursula KahlerGeneral, Anorganic and Theoretical Chemistry, University of InnsbruckVerified email at uibk.ac.at
Florian HoferInstitute for General, Inorganic and Theoretical Chemistry, University of InnsbruckVerified email at uibk.ac.at
Franz WaiblPhD student, University of InnsbruckVerified email at uibk.ac.at
Monica L. Fernández-QuinteroPostdoctoral researcher at University of InnsbruckVerified email at uibk.ac.at
Michael SchauperlML Engineer, HotSpot TherapeuticsVerified email at hotspotthera.com
Guy GeorgesRoche Innovation Center MunichVerified email at roche.com
Johannes R. LoefflerUniversity of InnsbruckVerified email at uibk.ac.at
Patrick QuoikaPostdoctoral Researcher, Theoretical Biophysics, Technical University of MunichVerified email at tum.de
Philip H. HandleUniversity of InnsbruckVerified email at uibk.ac.at
Christofer TautermannDirector Computational Chemistry, Boehringer Ingelheim Pharma GmbH & Co KGVerified email at boehringer-ingelheim.com
Carlos Henrique da SilveiraProfessor, Federal University of Itajuba - UNIFEIVerified email at unifei.edu.br
Diego MarianoPostdoctoral fellowVerified email at ufmg.br
Rafael E. O. RochaPh. D. Student, Universidade Federal de Minas GeraisVerified email at ufmg.br
Raquel Cardoso de Melo-MinardiUniversidade Federal de Minas GeraisVerified email at dcc.ufmg.br
Hubert KettenbergerVerified email at roche.com
Julian FuchsBoehringer IngelheimVerified email at boehringer-ingelheim.com
Maren PodewitzAssistant Professor, Theoretical Chemistry, TU WienVerified email at tuwien.ac.at
Gabriele CrucianiUniversità di PerugiaVerified email at unipg.it

Johannes Kraml

General, Inorganic and Theoretical Chemistry, University of Innsbruck

Verified email at uibk.ac.at - Homepage

Molecular Dynamics Computational Chemistry Hydrophobicity Solvation


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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	48	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	31	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	26	2019
Late‐Stage Functionalization of Drug‐Like Molecules Using Diversinates CA Kuttruff, M Haile, J Kraml, CS Tautermann ChemMedChem 13 (10), 983-987, 2018	24	2018
Catalytic Site pK_a 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	23	2020
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	21	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), 185102, 2020	18	2020
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	13	2020
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	12	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	10	2021
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	9	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	7	2021
Sodium-induced population shift drives activation of thrombin U Kahler, AS Kamenik, J Kraml, KR Liedl Scientific Reports 10 (1), 1-10, 2020	7	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	7	2018
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	4	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	4	2020
OCD. py-Characterizing immunoglobulin inter-domain orientations VJ Hoerschinger, ML Fernández-Quintero, F Waibl, J Kraml, A Bujotzek, ... bioRxiv, 2021	2	2021
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	1	2021
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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