Input parameter files for manuscript "Design, Synthesis and Computational Insights of 7-Hydroxystilbene-Coumarin Hybrid Scaffolds as SARS-CoV-2 3CLpro Inhibitors"
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Input parameters used for molecular dynamics simulations on AMBER24 software as well as MMGBSA and FMO for calculating binding free energy, in the manuscript with the title: "Design, Synthesis and Computational Insights of 7-Hydroxystilbene-Coumarin Hybrid Scaffolds as SARS-CoV-2 3CLpro Inhibitors"
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2025-12-19
