Input parameters and output trajectory files for manuscript "Inhibitory Activity of Flavonoid Scaffolds on SARS-CoV-2 3CLPro: Insights from the Computational and Experimental Investigations"
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Input parameters used for molecular dynamics simulations on GROMACS 2022 software and the output trajectory files for calculating binding free energy, in the manuscript with the title: "Inhibitory Activity of Flavonoid Scaffolds on SARS-CoV-2 3CLPro: Insights from the Computational and Experimental Investigations"
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Zenodo创建时间：
2024-01-05
