Scheme 1. Overview of Mutexa, a Computational Ecosystem for Protein Engineering.

Mutexa consists of three components, including a database that integrates the structural and functional information of proteins; workflow software that allows automatic, high-throughput modeling for proteins; and a scoring function that describes sequence-structure-function relationship of proteins. Combining these three basic components, new applications for predictive modeling are being developed into Mutexa, including tools that enable enzyme engineering for non-native substrates or new-to-nature reactions, peptide engineering for antimicrobial uses, and binder protein engineering for disease biomarker recognition.