Graph transformation for enzymatic mechanisms.

ABSTRACT:

Motivation

The design of enzymes is as challenging as it is consequential for making chemical synthesis in medical and industrial applications more efficient, cost-effective and environmentally friendly. While several aspects of this complex problem are computationally assisted, the drafting of catalytic mechanisms, i.e. the specification of the chemical steps-and hence intermediate states-that the enzyme is meant to implement, is largely left to human expertise. The ability to capture specific chemistries of multistep catalysis in a fashion that enables its computational construction and design is therefore highly desirable and would equally impact the elucidation of existing enzymatic reactions whose mechanisms are unknown.

Results

We use the mathematical framework of grap

SUBMITTER: Andersen JL 

PROVIDER: S-EPMC8686676 | biostudies-literature | 2021 Jul

REPOSITORIES: biostudies-literature