Sodium-induced population shift drives activation of thrombin

מאת Kahler, Ursula, Kamenik, Anna S., Kraml, Johannes, Liedl, Klaus R.
הוצא לאור ב Sci Rep (2020)

Localization of Millisecond Dynamics: Dihedral Entropy from Accelerated MD

מאת Kamenik, Anna S., Kahler, Ursula, Fuchs, Julian E., Liedl, Klaus R.
הוצא לאור ב J Chem Theory Comput (2016)

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

מאת Kamenik, Anna S., Hofer, Florian, Handle, Philip H., Liedl, Klaus R.
הוצא לאור ב Front Mol Biosci (2020)

Structure of the Major Apple Allergen Mal d 1

מאת Ahammer, Linda, Grutsch, Sarina, Kamenik, Anna S., Liedl, Klaus R., Tollinger, Martin
הוצא לאור ב J Agric Food Chem (2017)

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

מאת Hofer, Florian, Dietrich, Valentin, Kamenik, Anna S., Tollinger, Martin, Liedl, Klaus R.
הוצא לאור ב J Chem Theory Comput (2019)

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

מאת Kraml, Johannes, Kamenik, Anna S., Waibl, Franz, Schauperl, Michael, Liedl, Klaus R.
הוצא לאור ב J Chem Theory Comput (2019)

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

מאת Hofer, Florian, Kraml, Johannes, Kahler, Ursula, Kamenik, Anna S., Liedl, Klaus R.
הוצא לאור ב J Chem Inf Model (2020)

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

מאת Kahler, Ursula, Kamenik, Anna S., Waibl, Franz, Kraml, Johannes, Liedl, Klaus R.
הוצא לאור ב Biophys J (2020)

Peptidic Macrocycles - Conformational Sampling and Thermodynamic Characterization

מאת Kamenik, Anna S., Lessel, Uta, Fuchs, Julian E., Fox, Thomas, Liedl, Klaus R.
הוצא לאור ב J Chem Inf Model (2018)

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

מאת Kraml, Johannes, Hofer, Florian, Quoika, Patrick K., Kamenik, Anna S., Liedl, Klaus R.
הוצא לאור ב J Chem Inf Model (2021)

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

מאת Hofer, Florian, Kamenik, Anna S., Fernández-Quintero, Monica L., Kraml, Johannes, Liedl, Klaus R.
הוצא לאור ב Front Mol Biosci (2021)

Conformational Flexibility Differentiates Naturally Occurring Bet v 1 Isoforms

מאת Grutsch, Sarina, Fuchs, Julian E., Ahammer, Linda, Kamenik, Anna S., Liedl, Klaus R., Tollinger, Martin
הוצא לאור ב Int J Mol Sci (2017)

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

מאת Kraml, Johannes, Hofer, Florian, Kamenik, Anna S., Waibl, Franz, Kahler, Ursula, Schauperl, Michael, Liedl, Klaus R.
הוצא לאור ב J Chem Inf Model (2020)

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

מאת Quoika, Patrick K., Podewitz, Maren, Wang, Yin, Kamenik, Anna S., Loeffler, Johannes R., Liedl, Klaus R.
הוצא לאור ב J Phys Chem B (2020)

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

מאת Fernández-Quintero, Monica L., Loeffler, Johannes R., Kraml, Johannes, Kahler, Ursula, Kamenik, Anna S., Liedl, Klaus R.
הוצא לאור ב Front Immunol (2019)

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

מאת Fernández-Quintero, Monica L, Loeffler, Johannes R, Waibl, Franz, Kamenik, Anna S, Hofer, Florian, Liedl, Klaus R
הוצא לאור ב Protein Eng Des Sel (2019)

Structure and Zeatin Binding of the Peach Allergen Pru p 1

מאת Eidelpes, Reiner, Hofer, Florian, Röck, Manuel, Führer, Sebastian, Kamenik, Anna Sophia, Liedl, Klaus R., Tollinger, Martin
הוצא לאור ב J Agric Food Chem (2021)

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

מאת Führer, Sebastian, Kamenik, Anna S., Zeindl, Ricarda, Nothegger, Bettina, Hofer, Florian, Reider, Norbert, Liedl, Klaus R., Tollinger, Martin
הוצא לאור ב Sci Rep (2021)

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

מאת Kamenik, Anna S., Kraml, Johannes, Hofer, Florian, Waibl, Franz, Quoika, Patrick K., Kahler, Ursula, Schauperl, Michael, Liedl, Klaus R.
הוצא לאור ב J Chem Inf Model (2020)

Conformational Ensembles of Antibodies Determine Their Hydrophobicity

מאת Waibl, Franz, Fernández-Quintero, Monica L., Kamenik, Anna S., Kraml, Johannes, Hofer, Florian, Kettenberger, Hubert, Georges, Guy, Liedl, Klaus R.
הוצא לאור ב Biophys J (2021)