publication of FAH results on membrane fusion and influenza

[kasson]

We are happy to announce the publication of some of our FAH scientific results:

"Atomic-Resolution Simulations Predict a Transition State for Vesicle Fusion Defined by Contact of a Few Lipid Tails"

This paper describes work on the mechanism of vesicle fusion, a process involved in viral infection, the transmission of nerve impulses, and cellular secretion.
FAH project 2681 directly contributed to this work; we are also following up several other avenues.

http://www.ploscompbiol.org/article/inf ... bi.1000829

A summary follows below:
Membrane fusion is a common underlying process critical to neurotransmitter release, cellular trafficking, and infection by many viruses. Proteins have been identified that catalyze fusion, and mutations to these proteins have yielded important information on how fusion occurs. However, the precise mechanism by which membrane fusion begins is the subject of active investigation. We have used atomic-resolution simulations to model the process of vesicle fusion and to identify a transition state for the formation of an initial fusion stalk. Doing so required substantial technical advances in combining high-performance simulation and distributed computing to analyze the transition state of a complex reaction in a large system. The transition state we identify in our simulations involves specific structural changes by a few lipid molecules. We also simulate fusion peptides from influenza hemagglutinin and show that they promote the same structural changes as are required for fusion in our model. We therefore hypothesize that these changes to individual lipid molecules may explain a portion of the catalytic activity of fusion proteins such as influenza hemagglutinin.