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As predicted from the computational studies, the binding of SARS-CoV S protein to ACE2 will be impaired, ultimately halting the disease propagation [30]

Harmonic restraints of 50.0 kcal mol 1 2 were applied to the solutes, including the crystallographic ions, to allow solvent relaxation while preserving the maximum fidelity to the docking pose, and the Andersen temperature coupling scheme 81,82 was used to control and equalize the temperature