Article
A computational methodology to screen activities of enzyme variants.
PloS one - 1 Jan 2012
Hediger Martin R, De Vico Luca, Svendsen Allan, Besenmatter Werner, Jensen Jan H
Abstract excerpt
We present a fast computational method to efficiently screen enzyme activity. In the presented method, the effect of mutations on the barrier height of an enzyme-catalysed reaction can be computed within 24 hours on roughly 10 processors. The methodology is based on the PM6 and MOZYME methods as implemented in MOPAC2009, and is tested on the first step of the amide hydrolysis reaction catalyzed by the Candida...
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