Guiding protein design choices by per-residue energy breakdown analysis with an interactive web application.

ABSTRACT: Recent developments in machine learning have greatly facilitated the design of proteins with improved properties. However, accurately assessing the contributions of an individual or multiple amino acid mutations to overall protein stability to select the most promising mutants remains a challenge. Knowing the specific types of amino acid interactions that improve energetic stability is crucial for finding favorable combinations of mutations and deciding which mutants to test experimentally. In this work, we present an interactive workflow for assessing the energetic contributions of single and multi-mutant designs of proteins. The energy breakdown guided protein design (ENDURE) workflow includes several key algorithms, including per-residue energy analysis and the sum of interaction energi

SUBMITTER: Engelberger F 

PROVIDER: S-EPMC10204868 | biostudies-literature | 2023

REPOSITORIES: biostudies-literature