O. Buzko

A recombinant ACE2 Triple Decoy that traps and neutralizes SARS-CoV-2 shows enhanced affinity for highly transmissible SARS-CoV-2 variants

The paper develops an ACE2 Triple Decoy that maintains high affinity for SARS-CoV-2 variants and shows enhanced affinity for specific mutations.

Molecular dynamic simulation reveals E484K mutation enhances spike RBD-ACE2 affinity and the combination of E484K, K417N and N501Y mutations (501Y.V2 variant) induces conformational change greater than N501Y mutant alone, potentially resulting in an escape mutant

This study uses molecular dynamics simulations to show that the E484K mutation increases spike RBD-ACE2 affinity and that the combination of E484K, K417N, and N501Y mutations causes greater conformational changes, potentially leading to antibody escape.

Millisecond-scale molecular dynamics simulation of spike RBD structure reveals evolutionary adaption of SARS-CoV-2 to stably bind ACE2

The paper uses molecular dynamics simulations to study SARS-CoV-2 spike RBD interactions with ACE2, revealing an optimized binding conformation and potential targets for therapeutics.