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Decomposing the binding free energy of key residues. (a) The top 15 residues with dominant binding contributions of 3CL Mpro to 13b. (b) Decomposing the energy of top five residues and Chloroquine pairs into four energy terms, which are van der Waals interaction (vdW), electrostatic interaction (ele), polar solvation energy (polar) and nonpolar energy (nonpolar).
