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SARS-CoV-2 11.5-ps DFT/MM Simulation of the Transition State in the Acylation mechanism

 

The Michaelis complex was built using the crystal structure with PDB code 6Y2F as starting point. the substrate has the amino acid sequence Ac-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-NMe.

This is a 10 ps simulation at 300 K performed with AMBER-Gaussian

DURACIÓN: 00:00:21