Computational Insights into the Regioselective Hydroxylation of Nirmatrelvir Metabolized by Cytochrome P450 3A4

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.本目录包含下述项目的相关文件： 细胞色素P450 3A4（Cytochrome P450 3A4）介导代谢的奈玛特韦（Nirmatrelvir）区域选择性羟化的计算洞察 所有可复现该研究成果所需的输入文件（对接构象（Docking poses）、分子动力学（MD）参数设置文件以及密度泛函理论（DFT）计算文件）均已上传至本目录。其中，分子动力学拓扑文件、坐标文件以及输出轨迹文件（五配位血红素中间体（Pentacoordinated-hem）与化合物I（CpdI））已在v1版本中完成上传。