Electronic Supplementary Information for “ pKa cycling of the general acid/base in glycoside hydrolase families 33 and 34“
نویسنده
چکیده
The explicit solvent simulations with MM and QM/MM are summarised in Table 1. The equilibrium (Eq.) simulations were carried out for 40 ns for MM and 20 ns for DFTB3/MM. Three independent FEP simulations were carried out for MM and QM/MM by taking the initial structures at 20 ns (A), 30 ns (B), and 40 ns (C) Eq. simulations for MM and 10 ns (A), 15 ns (B) and 20 ns (C) Eq. simulations for DFTB3/MM.
منابع مشابه
pKa cycling of the general acid/base in glycoside hydrolase families 33 and 34.
Glycoside hydrolase families 33 and 34 catalyse the hydrolysis of terminal sialic acid residues from sialyl oligosaccharides and glycoconjugates with a net retention of the stereochemistry at the anomeric centre. It is generally believed that the conserved aspartic acid in the active site functions as a general acid to protonate the hydroxyl group of the departing aglycone during glycosylation,...
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