Sodium-induced population shift drives activation of thrombin
Kahler, Ursula, Kamenik, Anna S, Kraml, Johannes, Liedl, Klaus R
Published in Scientific reports (23.01.2020)
Published in Scientific reports (23.01.2020)
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Journal Article
Explicit solvation thermodynamics in ionic solution: extending grid inhomogeneous solvation theory to solvation free energy of salt–water mixtures
Waibl, Franz, Kraml, Johannes, Fernández-Quintero, Monica L., Loeffler, Johannes R., Liedl, Klaus R.
Published in Journal of computer-aided molecular design (01.02.2022)
Published in Journal of computer-aided molecular design (01.02.2022)
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Journal Article
Late‐Stage Functionalization of Drug‐Like Molecules Using Diversinates
Kuttruff, Christian A., Haile, Margit, Kraml, Johannes, Tautermann, Christofer S.
Published in ChemMedChem (23.05.2018)
Published in ChemMedChem (23.05.2018)
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Journal Article
Grid inhomogeneous solvation theory for cross-solvation in rigid solvents
Waibl, Franz, Kraml, Johannes, Hoerschinger, Valentin J., Hofer, Florian, Kamenik, Anna S., Fernández-Quintero, Monica L., Liedl, Klaus R.
Published in The Journal of chemical physics (28.05.2022)
Published in The Journal of chemical physics (28.05.2022)
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Journal Article
Macrocycle Cell Permeability Measured by Solvation Free Energies in Polar and Apolar Environments
Kamenik, Anna S, Kraml, Johannes, Hofer, Florian, Waibl, Franz, Quoika, Patrick K, Kahler, Ursula, Schauperl, Michael, Liedl, Klaus R
Published in Journal of chemical information and modeling (27.07.2020)
Published in Journal of chemical information and modeling (27.07.2020)
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Journal Article
Characterizing the Diversity of the CDR-H3 Loop Conformational Ensembles in Relationship to Antibody Binding Properties
Fernández-Quintero, Monica L, Loeffler, Johannes R, Kraml, Johannes, Kahler, Ursula, Kamenik, Anna S, Liedl, Klaus R
Published in Frontiers in immunology (07.01.2019)
Published in Frontiers in immunology (07.01.2019)
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Journal Article
Molecular Dynamics Gives New Insights into the Glucose Tolerance and Inhibition Mechanisms on β-Glucosidases
Costa, Leon Sulfierry Corrêa, Mariano, Diego César Batista, Rocha, Rafael Eduardo Oliveira, Kraml, Johannes, Silveira, Carlos Henrique da, Liedl, Klaus Roman, de Melo-Minardi, Raquel Cardoso, Lima, Leonardo Henrique Franca de
Published in Molecules (Basel, Switzerland) (04.09.2019)
Published in Molecules (Basel, Switzerland) (04.09.2019)
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Journal Article
Electrostatic recognition in substrate binding to serine proteases
Waldner, Birgit J., Kraml, Johannes, Kahler, Ursula, Spinn, Alexander, Schauperl, Michael, Podewitz, Maren, Fuchs, Julian E., Cruciani, Gabriele, Liedl, Klaus R.
Published in Journal of molecular recognition (01.10.2018)
Published in Journal of molecular recognition (01.10.2018)
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Journal Article
pH-Induced Local Unfolding of the Phl p 6 Pollen Allergen From cpH-MD
Hofer, Florian, Kamenik, Anna S, Fernández-Quintero, Monica L, Kraml, Johannes, Liedl, Klaus R
Published in Frontiers in molecular biosciences (12.01.2021)
Published in Frontiers in molecular biosciences (12.01.2021)
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Journal Article
CDR-H3 loop ensemble in solution - conformational selection upon antibody binding
Fernández-Quintero, Monica L, Kraml, Johannes, Georges, Guy, Liedl, Klaus R
Published in mAbs (18.08.2019)
Published in mAbs (18.08.2019)
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Journal Article
Conformational Ensembles of Antibodies Determine Their Hydrophobicity
Waibl, Franz, Fernández-Quintero, Monica L., Kamenik, Anna S., Kraml, Johannes, Hofer, Florian, Kettenberger, Hubert, Georges, Guy, Liedl, Klaus R.
Published in Biophysical journal (05.01.2021)
Published in Biophysical journal (05.01.2021)
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Journal Article
Solvation Thermodynamics in Different Solvents: Water–Chloroform Partition Coefficients from Grid Inhomogeneous Solvation Theory
Kraml, Johannes, Hofer, Florian, Kamenik, Anna S, Waibl, Franz, Kahler, Ursula, Schauperl, Michael, Liedl, Klaus R
Published in Journal of chemical information and modeling (24.08.2020)
Published in Journal of chemical information and modeling (24.08.2020)
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Journal Article
Charge Anisotropy of Nitrogen: Where Chemical Intuition Fails
Spinn, Alexander, Handle, Philip H, Kraml, Johannes, Hofer, Thomas S, Liedl, Klaus R
Published in Journal of chemical theory and computation (14.07.2020)
Published in Journal of chemical theory and computation (14.07.2020)
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Journal Article
Hydration thermodynamics of cytosolic phospholipase A2 GIVA predict its membrane-associated parts and its highly hydrated binding site
Vasilakaki, Sofia, Kraml, Johannes, Schauperl, Michael, Liedl, Klaus R., Kokotos, George
Published in Journal of biomolecular structure & dynamics (11.02.2021)
Published in Journal of biomolecular structure & dynamics (11.02.2021)
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Journal Article