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SARS-CoV-2 is a global challenge due to its ability to spread much fasterthan SARS-CoV, which was attributed to the mutations in the receptor bindingdomain (RBD). These mutations enhanced the electrostatic interactions.Recently, a new strain was reported in the UK that includes a mutation (N501Y)in the RBD, that possibly increases the infection rate. Using MolecularDynamics simulations (MD) and Monte Carlo (MC) sampling, we showed that theN501 mutation enhances the electrostatic interactions due to the formation of astrong hydrogen bond between SARS-CoV-2-T500 and ACE2-D355 near the mutationsite. In addition, we observed that the electrostatic interactions between theSARS-CoV-2 and ACE2 in the wild type and the mutant are dominated bysalt-bridges formed between SARS-CoV-2-K417 and ACE2-D30, SARS-CoV-2-K458,ACE2-E23, and SARS-CoV-2-R403 and ACE2-E37. These interactions contributed morethan 40 % of the total binding energies.

The New SARS-CoV-2 Strain Shows a Stronger Binding Affinity to ACE2 Due to N501Y Mutation