Computational Insights into the Regioselective Hydroxylation of Nirmatrelvir Metabolized by Cytochrome P450 3A4
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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.
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Zenodo创建时间：
2025-06-07
