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Absolute Binding Free Energy Calculations between the SARS-CoV-2 Main Protease and 130 Drug Leads Using Implicit Ligand Theory

Hong-Ha Nguyen, Bing Xie, David D. L. Minh. Absolute Binding Free Energy Calculations between the SARS-CoV-2 Main Protease and 130 Drug Leads Using Implicit Ligand Theory. Journal of Chemical Information and Computer Sciences, 66(10):6576-6590, 2026. [doi]

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