Petascale simulation of influenza fusion mechanisms

Peter Kasson, Georgia Institute of Technology

Usage Details

Viruses such as influenza enter cells via a process of membrane fusion between the viral envelope and cellular membranes. Fusion is accomplished by the concerted action of specialized viral coat proteins, but how these proteins work together to achieve fusion is not known. We are using molecular dynamics simulations to understand how influenza fusion proteins interact in lipid membranes, predict structural features of this interaction, and test our understanding via biophysical experiments. Achieving this understanding requires the extensive compute power and fast networking that Blue Waters provides. Success in this endeavor will yield testable hypotheses of how fusion proteins interact and contribute to viral entry mechanisms.