The overall pKa of a molecule isequal tothe pKa of themost acidic hydrogen. A chain is only as strong as its weakest link; if there is a proton that can easily dissociate, that will be the one that a base will choose to remove. ...
A linear relationship between ΔpKaand the probability of proton transfer between acid–base pairs has been derived for crystalline complexes with ΔpKabetween 1 and 4. The pKarule is validated and quantitated.关键词: organic nitrate ester N-nitramine cytotoxicity aldehyde dehydrogenase ...
However, recent quantum mechanical/molecular mechanical (QM/MM) calculations suggest that a hydroxyl radical–coupled electron transfer mechanism applies in 3-methylorcinolaldehyde monooxygenase from Talaromyces stipitatus (23). Flavin-based hydroxylases are thought to activate their substrates for ...
aldehyde dehydrogenaseDifferences in the predicted aqueous pKavalues (ΔpKa) have been calculated for 6465 crystalline complexes containing ionised and non-ionised acid–base pairs in the Cambridge Structural Database. A linear relationship between ΔpKaand the probability of proton transfer between acid...