Bottom-Up Nonempirical Approach To Reducing Search Space in Enzyme Design Guided by Catalytic Fields.

ABSTRACT: Currently developed protocols of theozyme design still lead to biocatalysts with much lower catalytic activity than enzymes existing in nature, and, so far, the only avenue of improvement was the in vitro laboratory-directed evolution (LDE) experiments. In this paper, we propose a different strategy based on "reversed" methodology of mutation prediction. Instead of common "top-down" approach, requiring numerous assumptions and vast computational effort, we argue for a "bottom-up" approach that is based on the catalytic fields derived directly from transition state and reactant complex wave functions. This enables direct one-step determination of the general quantitative angular characteristics of optimal catalytic site and simultaneously encompasses both the transition-state stabilization

SUBMITTER: Beker W 

PROVIDER: S-EPMC7467639 | biostudies-literature | 2020 May

REPOSITORIES: biostudies-literature