Origins of Resistance Conferred by the R292K Neuraminidase Mutation via Molecular Dynamics and Free Energy Calculations

Abstract

About the cover: Compounds that target the influenza protein neuraminidase (NA) can lose activity as a result of point mutations in the NA binding site. The graphic shows NA in complex with the drug zanamivir and MD simulation results for the change in H-bonding caused by a deleterious R292K mutation for four inhibitors. Background image showing an emergency hospital during the 1918 influenza epidemic courtesy of the Nationa