Catalytic Site p<i>K</i><sub>a</sub> Values of Aspartic, Cysteine, and Serine Proteases: Constant pH MD Simulations
Florian Hofer, Johannes Kraml, Ursula Kahler, Anna S. Kamenik, Klaus R. Liedl
Abstract
values of aspartic and serine proteases, which could serve as reference for future theoretical as well as experimental studies.
Topics & Concepts
ProteasesActive siteChemistrySerineProtonationSerine proteaseCysteineTitrationAspartic acidEnzymeProteaseStereochemistryBiochemistryAmino acidOrganic chemistryIonPhotochromic and Fluorescence ChemistryFree Radicals and AntioxidantsComputational Drug Discovery Methods