Glycosylation and Crowded Membrane Effects on Influenza Neuraminidase Stability and Dynamics

• DOI: 10.1101/2023.09.10.556910
• Publication Date: 2023-09-14T14:47:08Z
• Authors: Christian Seitz; İlker Deveci; J. Andrew McCammon
• Keywords: Dynamics

All protein simulations are conducted with varying degrees of simplifications, oftentimes unknown ramifications on how these simplifications affect the interpretability results. In this work we investigated glycosylation and lateral crowding effects modulate an array properties characterizing stability dynamics influenza neuraminidase. We constructed three systems: 1) Glycosylated neuraminidase in a whole virion (i.e. crowded membrane) environment 2) its own lipid bilayer 3) Unglycosylated bilayer. saw that glycans tend to stabilize structure reduce conformational flexibility while restricting solvent movement. Conversely, membrane encouraged exploration free energy landscape large scale change making more compact. Understanding informs what factors one must consider attempting recapture desired level physical accuracy.