Computational Insights into the Regioselective Hydroxylation of Nirmatrelvir Metabolized by Cytochrome P450 3A4
收藏官方服务：
资源简介：
This directory contains files for the project: Computational Insights into the Regioselective Hydroxylation of Nirmatrelvir Metabolized by Cytochrome P450 3A4 All the input files (topologies and coordinates) required to reproduce the results and the output trajectory files are available here. Snapshots were taken at 1 ns intervals from the the entire 200 ns trajectory of the pentacoordinated ferric heme, as well as the entire 400 ns trajectory of the hexa-coordinated Cpd I form.
提供机构：
Zenodo创建时间：
2025-06-07
