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 (Docking poses,MD parameter settings and DFT calculations) required to reproduce the results are available here. the MD topologies and coordinates as well as output trajectory files (Pentacoordinated-hem and CpdI) have been uploaded in Version v1.
提供机构：
Zenodo创建时间：
2025-10-18
