Whole virion simulations unveiling the hemagglutinin-neuraminidase interplay

Abstract

Despite decades of research, the mechanism of how influenza virions release from a cell is still murky. We know the membrane protein neuraminidase must cleave a bond, releasing another membrane protein, hemagglutinin, from the cell surface. We examine this interplay between hemagglutinin and neuraminidase through simulations. We created an influenza virion and ran all-atom molecular dynamics. We analyzed the ensuing protein motions through Markov state models and protein contacts to determine how these two membrane proteins interact to free influenza virions from host cells.