Result: We found a negative DeltaDeltaG (see Table 1), implying that the mutant has a larger affinity for the human receptor, and we compared unbiased MD simulations of the WT and N501T mutant to determine the reasons of this change.
Result: We tested the impact of this replacement by alchemically substituting N501 with a threonine, and we computed the relative binding free energy of ACE2 and RBD between the WT SARS-CoV-2 and the N501T mutant following the same thermodynamic cycle as for the F486L mutation.
Discussion:
Discussion: Experiments have shown that the N501T reduces the binding strength of the full spike protein, although measurements probing the result for the RBD alone showed a small increase in avidity upon mutation.
SARS_CoV_2 mutation literature information.
PMID: 
2020
bioRxiv
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