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You are here: Home Science & Projects Deisa Extreme Computing Initiative Projects 2010 - 2011 Simulations of Influenza Viral Entry

Simulations of Influenza Viral Entry

Project SIVE
Research Area Bio Sciences
Principal Investigator(s) Prof. Erik Lindahl
  • Stockholm University, CBR - The Stockholm Center for Biomembrane Research , Stockholm, Sweden


Membrane fusion, the process by which neuronal exocytosis and infection by enveloped viruses occur, has been notoriously difficult to characterize at a molecular level. Part of the problem is that the underlying reaction that fusion proteins catalyze is not fully understood. The development of robust predictive models for the mechanism of lipid membrane fusion and its catalysis by viral fusion proteins will greatly aid in the understanding of the underlying physical process and how to effectively target it with antiviral agents. We have developing high-performance simulation methods to analyze membrane fusion. In our work thus far, we have simulated vesicle fusion at atomic resolution, yielding novel insight into structure and mechanism of fusion intermediates. We are now extending these simulations to generate high-fidelity models of fusion in a experimental model systems, and predict the catalytic mechanism of influenza fusion proteins. Simulations are performed using the Gromacs software package that we and our collaborators develop, one of the fastest in the world.

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