Simbios Talk by Peter Kasson, Stanford University, October 18, 2006

Title: Understanding membrane fusion via molecular dynamics simulation

Lipid membrane fusion is critical to cellular transport and signaling
processes such as insulin secretion, neurotransmitter release, and
infection by enveloped viruses, yet the precise mechanistic details of
the fusion process remain unknown.  Experimental data suggest that
transient or dynamic protein-lipid assemblies are responsible for
mediating fusion, yet such assemblies are not directly observable via
current experimental techniques.  Fusion also poses challenges for
computational studies because it involves large systems and long
timescales yet is highly sensitive to small-scale perturbations.  We
utilize coarse-grained simulation methodology, parallel simulation of
large reaction ensembles, and novel methods for systematic analysis to
gain novel insight into the lipid rearrangements involved in fusion.
We combine these results with atomic-resolution simulations of fusion
protein complexes to help explain experimental data on the functional
effects of fusion protein mutants.  These models provide new
capabilities to integrate and explain experimental findings and to
suggest novel hypotheses for how cells and viruses manipulate lipid