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The binding free energy of the full-length model and RBD model were calculated. And the energy results showed that the binding free energy of the full-length SARS-CoV2 S protein complex is 449.06 KJ/Mol in GB level and 472.66 KJ/Mol in PB level, while the binding free energy of RBD SARS-CoV2 S protein complex is −1897.53 KJ/Mol in GB level and − 1990.53 KJ/Mol in PB level.
