most citedIn silico screening of 393 mutants facilitates enzyme engineering of amidase activity in CalB

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physics.chem-ph2013★ 8 cited

A computational method for the systematic screening of reaction barriers in enzymes: Searching for Bacillus circulans xylanase mutants with greater activity towards a synthetic substrate

Martin R. Hediger, Casper Steinmann, Luca De Vico +1

We present a semi-empirical (PM6-based) computational method for systematically estimating the effect of all possible single mutants, within a certain radius of the active site, on…