Enhanced sampling without borders: on global biasing functions and how to reweight them

por Kamenik, Anna S., Linker, Stephanie M., Riniker, Sereina
Publicado 2021

Sodium-induced population shift drives activation of thrombin

por Kahler, Ursula, Kamenik, Anna S., Kraml, Johannes, Liedl, Klaus R.
Publicado 2020

Localization of Millisecond Dynamics: Dihedral Entropy from Accelerated MD

por Kamenik, Anna S., Kahler, Ursula, Fuchs, Julian E., Liedl, Klaus R.
Publicado 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 2020

Structure of the Major Apple Allergen Mal d 1

por Ahammer, Linda, Grutsch, Sarina, Kamenik, Anna S., Liedl, Klaus R., Tollinger, Martin
Publicado 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 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 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 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 2020

Peptidic Macrocycles - Conformational Sampling and Thermodynamic Characterization

por Kamenik, Anna S., Lessel, Uta, Fuchs, Julian E., Fox, Thomas, Liedl, Klaus R.
Publicado 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 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 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 2017

Addressing Challenges of Macrocyclic Conformational Sampling in Polar and Apolar Solvents: Lessons for Chameleonicity

por Tang, Xuechen, Kokot, Janik, Waibl, Franz, Fernández-Quintero, Monica L., Kamenik, Anna S., Liedl, Klaus R.
Publicado 2023

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 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 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 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 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 2021

pH-dependent structural diversity of profilin allergens determines thermal stability

por Hofer, Florian, Fischer, Anna-Lena, Kamenik, Anna S., Waibl, Franz, Fernández-Quintero, Monica L., Liedl, Klaus R.
Publicado 2022