Sodium-induced population shift drives activation of thrombin

por Kahler, Ursula, Kamenik, Anna S., Kraml, Johannes, Liedl, Klaus R.
Publicado no Sci Rep (2020)

Localization of Millisecond Dynamics: Dihedral Entropy from Accelerated MD

por Kamenik, Anna S., Kahler, Ursula, Fuchs, Julian E., Liedl, Klaus R.
Publicado no J Chem Theory Comput (2016)

Dynamics Rationalize Proteolytic Susceptibility of the Major Birch Pollen Allergen Bet v 1

por Kamenik, Anna S., Hofer, Florian, Handle, Philip H., Liedl, Klaus R.
Publicado no Front Mol Biosci (2020)

Structure of the Major Apple Allergen Mal d 1

por Ahammer, Linda, Grutsch, Sarina, Kamenik, Anna S., Liedl, Klaus R., Tollinger, Martin
Publicado no J Agric Food Chem (2017)

pH-Dependent Protonation of the Phl p 6 Pollen Allergen Studied by NMR and cpH-aMD

por Hofer, Florian, Dietrich, Valentin, Kamenik, Anna S., Tollinger, Martin, Liedl, Klaus R.
Publicado no J Chem Theory Comput (2019)

Solvation Free Energy as a Measure of Hydrophobicity: Application to Serine Protease Binding Interfaces

por Kraml, Johannes, Kamenik, Anna S., Waibl, Franz, Schauperl, Michael, Liedl, Klaus R.
Publicado no J Chem Theory Comput (2019)

Catalytic Site pK(a) Values of Aspartic, Cysteine, and Serine Proteases: Constant pH MD Simulations

por Hofer, Florian, Kraml, Johannes, Kahler, Ursula, Kamenik, Anna S., Liedl, Klaus R.
Publicado no J Chem Inf Model (2020)

Protein-Protein Binding as a Two-Step Mechanism: Preselection of Encounter Poses during the Binding of BPTI and Trypsin

por Kahler, Ursula, Kamenik, Anna S., Waibl, Franz, Kraml, Johannes, Liedl, Klaus R.
Publicado no Biophys J (2020)

Peptidic Macrocycles - Conformational Sampling and Thermodynamic Characterization

por Kamenik, Anna S., Lessel, Uta, Fuchs, Julian E., Fox, Thomas, Liedl, Klaus R.
Publicado no J Chem Inf Model (2018)

X-Entropy: A Parallelized Kernel Density Estimator with Automated Bandwidth Selection to Calculate Entropy

por Kraml, Johannes, Hofer, Florian, Quoika, Patrick K., Kamenik, Anna S., Liedl, Klaus R.
Publicado no J Chem Inf Model (2021)

pH-Induced Local Unfolding of the Phl p 6 Pollen Allergen From cpH-MD

por Hofer, Florian, Kamenik, Anna S., Fernández-Quintero, Monica L., Kraml, Johannes, Liedl, Klaus R.
Publicado no Front Mol Biosci (2021)

Conformational Flexibility Differentiates Naturally Occurring Bet v 1 Isoforms

por Grutsch, Sarina, Fuchs, Julian E., Ahammer, Linda, Kamenik, Anna S., Liedl, Klaus R., Tollinger, Martin
Publicado no Int J Mol Sci (2017)

Solvation Thermodynamics in Different Solvents: Water–Chloroform Partition Coefficients from Grid Inhomogeneous Solvation Theory

por Kraml, Johannes, Hofer, Florian, Kamenik, Anna S., Waibl, Franz, Kahler, Ursula, Schauperl, Michael, Liedl, Klaus R.
Publicado no J Chem Inf Model (2020)

Thermosensitive Hydration of Four Acrylamide-Based Polymers in Coil and Globule Conformations

por Quoika, Patrick K., Podewitz, Maren, Wang, Yin, Kamenik, Anna S., Loeffler, Johannes R., Liedl, Klaus R.
Publicado no J Phys Chem B (2020)

Characterizing the Diversity of the CDR-H3 Loop Conformational Ensembles in Relationship to Antibody Binding Properties

por Fernández-Quintero, Monica L., Loeffler, Johannes R., Kraml, Johannes, Kahler, Ursula, Kamenik, Anna S., Liedl, Klaus R.
Publicado no Front Immunol (2019)

Conformational selection of allergen-antibody complexes—surface plasticity of paratopes and epitopes

por Fernández-Quintero, Monica L, Loeffler, Johannes R, Waibl, Franz, Kamenik, Anna S, Hofer, Florian, Liedl, Klaus R
Publicado no Protein Eng Des Sel (2019)

Structure and Zeatin Binding of the Peach Allergen Pru p 1

por Eidelpes, Reiner, Hofer, Florian, Röck, Manuel, Führer, Sebastian, Kamenik, Anna Sophia, Liedl, Klaus R., Tollinger, Martin
Publicado no J Agric Food Chem (2021)

Inverse relation between structural flexibility and IgE reactivity of Cor a 1 hazelnut allergens

por Führer, Sebastian, Kamenik, Anna S., Zeindl, Ricarda, Nothegger, Bettina, Hofer, Florian, Reider, Norbert, Liedl, Klaus R., Tollinger, Martin
Publicado no Sci Rep (2021)

Macrocycle Cell Permeability Measured by Solvation Free Energies in Polar and Apolar Environments

por Kamenik, Anna S., Kraml, Johannes, Hofer, Florian, Waibl, Franz, Quoika, Patrick K., Kahler, Ursula, Schauperl, Michael, Liedl, Klaus R.
Publicado no J Chem Inf Model (2020)

Conformational Ensembles of Antibodies Determine Their Hydrophobicity

por Waibl, Franz, Fernández-Quintero, Monica L., Kamenik, Anna S., Kraml, Johannes, Hofer, Florian, Kettenberger, Hubert, Georges, Guy, Liedl, Klaus R.
Publicado no Biophys J (2021)