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

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

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 the barrier height of an enzymatic reaction. The intent of this method is not a quantitative prediction of the barrier...

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Bibliographic Details
Main Authors: Martin R. Hediger, Casper Steinmann, Luca De Vico, Jan H. Jensen
Format: Article
Language:English
Published: PeerJ Inc. 2013-07-01
Series:PeerJ
Subjects:
Enzyme engineering
Computational chemistry
Activity screening
Protein design
Rational design
Online Access:https://peerj.com/articles/111.pdf

Internet

https://peerj.com/articles/111.pdf

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