GRACE: Generative Redesign in Artificial Computational Enzymology.

ABSTRACT: Designing de novo enzymes is complex and challenging, especially to maintain the activity. This research focused on motif design to identify the crucial domain in the enzyme and uncovered the protein structure by molecular docking. Therefore, we developed a Generative Redesign in Artificial Computational Enzymology (GRACE), which is an automated workflow for reformation and creation of the de novo enzymes for the first time. GRACE integrated RFdiffusion for structure generation, ProteinMPNN for sequence interpretation, CLEAN for enzyme classification, and followed by solubility analysis and molecular dynamic simulation. As a result, we selected two gene sequences associated with carbonic anhydrase from among 10,000 protein candidates. Experimental validation confirmed that th

SUBMITTER: Hu RE 

PROVIDER: S-EPMC11669173 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature