Computational redesign of cytochrome P450 CYP102A1 for highly stereoselective omeprazole hydroxylation by UniDesign

This repository included the source data, computational results, and programs/scripts for the computational redesign of CYP102A1 to enhance its stereoselectivity for the hydroxylation of R-omeprazole.本仓库包含用于细胞色素P450 102A1（CYP102A1）计算重构以提升其催化R-奥美拉唑（R-omeprazole）羟化反应立体选择性的原始数据、计算结果及程序/脚本。