Catalytic Site pKa Values of Aspartic, Cysteine, and Serine Proteases: Constant pH MD Simulations

F Hofer, J Kraml, U Kahler, AS Kamenik… - Journal of chemical …, 2020 - ACS Publications
Enzymatic function and activity of proteases is closely controlled by the pH value. The
protonation states of titratable residues in the active site react to changes in the pH value …

Allergenicity and Conformational Diversity of Allergens

CA Seidler, R Zeindl, ML Fernández-Quintero… - Allergies, 2024 - mdpi.com
Allergens are substances that cause abnormal immune responses and can originate from
various sources. IgE-mediated allergies are one of the most common and severe types of …

How the pH controls photoprotection in the light-harvesting complex of mosses

L Pedraza-González, E Cignoni… - Journal of the …, 2023 - ACS Publications
In response to varying light conditions, light-harvesting complexes (LHCs) switch from a light-
harvesting state to a quenched state to protect the photosynthetic organism from excessive …

PKAD-2: new entries and expansion of functionalities of the database of experimentally measured pKa's of proteins

N Ancona, A Bastola, E Alexov - Journal of computational biophysics …, 2023 - World Scientific
Almost all biological reactions are pH-dependent and understanding the origin of pH
dependence requires knowledge of the pKa's of ionizable groups. Here, we report a new …

Charge interactions in a highly charge-depleted protein

S Hervø-Hansen, C Højgaard… - Journal of the …, 2021 - ACS Publications
Electrostatic forces are important for protein folding and are favored targets of protein
engineering. However, interactions between charged residues are difficult to study because …

pH-dependent structural diversity of profilin allergens determines thermal stability

F Hofer, AL Fischer, AS Kamenik, F Waibl… - Frontiers in …, 2022 - frontiersin.org
The family of profilin allergens is a common class of proteins found in plants, viruses and
various eukaryotes including mammals. Profilins are characterized by an evolutionary …

pH-induced local unfolding of the Phl p 6 pollen allergen from cpH-MD

F Hofer, AS Kamenik… - Frontiers in Molecular …, 2021 - frontiersin.org
Susceptibility to endosomal degradation is a decisive contribution to a protein's
immunogenicity. It is assumed that the processing kinetics of structured proteins are …

Dynamics rationalize proteolytic susceptibility of the major birch pollen allergen Bet v 1

AS Kamenik, F Hofer, PH Handle… - Frontiers in Molecular …, 2020 - frontiersin.org
Proteolytic susceptibility during endolysosomal degradation is decisive for allergic
sensitization. In the major birch pollen allergen Bet v 1 most protease cleavage sites are …

The Exploration of Protein Electrostatics Through NMR Chemical Shift Perturbations

E Artikis - 2020 - deepblue.lib.umich.edu
Understanding the relationship between protein structure and function is paramount to
gaining insight into important biological mechanisms. In this context, pH often plays a …