Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 44(18), p. 30305-30312
DOI: 10.1039/c6cp02526a
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Rationalising pKa shifts in Bacillus circulans xylanase with computational studies
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Abstract
Molecular mechanism for pKa shifts for the key residues in wild-type and mutants of BcX based on three different computational methods.