Catalytic Site p<i>K</i>_a Values of Aspartic, Cysteine, and Serine Proteases: Constant pH MD Simulations

Florian Hofer, Johannes Kraml, Ursula Kahler, +2

Journal of Chemical Information and Modeling

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

Monica L. Fernández‐Quintero, Johannes R. Loeffler, Johannes Kraml, +3

Frontiers in Immunology

Protein AssemblyProtein FoldingConformational EnsemblesNatural SciencesMolecular Biology +13

Peptidic Macrocycles - Conformational Sampling and Thermodynamic Characterization

Anna S. Kamenik, Uta Lessel, Julian E. Fuchs, +2

Journal of Chemical Information and Modeling

EngineeringBiomolecular Structure PredictionProtein FoldingMolecular BiologyConformational Study +11

Structure of the Major Apple Allergen Mal d 1

Linda Ahammer, Sarina Grutsch, Anna S. Kamenik, +2

Journal of Agricultural and Food Chemistry

Environmental AllergyFood AllergyGeneticsAllergenMolecular Biology +16

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

Johannes Kraml, Anna S. Kamenik, Franz Waibl, +2

Journal of Chemical Theory and Computation

Protein ChemistryProtein AssemblyBiochemistryProtein FoldingMedicine +11

Lessons for Oral Bioavailability: How Conformationally Flexible Cyclic Peptides Enter and Cross Lipid Membranes

Stephanie M. Linker, Christian Schellhaas, Anna S. Kamenik, +6

Journal of Medicinal Chemistry

Membrane StructureProteinlipid InteractionOral BioavailabilityEngineeringBiochemistry +12

Polarizable and non-polarizable force fields: Protein folding, unfolding, and misfolding

Anna S. Kamenik, Philip H. Handle, Florian Hofer, +3

The Journal of Chemical Physics

Protein AssemblyMolecular BiologyProtein RefoldingMolecular DynamicsSingle Molecule Biophysics +17

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

Ursula Kahler, Anna S. Kamenik, Franz Waibl, +2

Biophysical Journal

Protein AssemblyMolecular BiologyEncounter PosesMolecular DynamicsDrug Discovery Efforts +19

Conformational Ensembles of Antibodies Determine Their Hydrophobicity

Franz Waibl, Monica L. Fernández‐Quintero, Anna S. Kamenik, +5

Biophysical Journal

Energy penalties enhance flexible receptor docking in a model cavity

Anna S. Kamenik, Isha Singh, Parnian Lak, +3

Proceedings of the National Academy of Sciences