Ensemble molecular dynamics yields submillisecond kinetics and intermediates of membrane fusion.

ABSTRACT: Lipid membrane fusion is critical to cellular transport and signaling processes such as constitutive secretion, neurotransmitter release, and infection by enveloped viruses. Here, we introduce a powerful computational methodology for simulating membrane fusion from a starting configuration designed to approximate activated prefusion assemblies from neuronal and viral fusion, producing results on a time scale and degree of mechanistic detail not previously possible to our knowledge. We use an approach to the long time scale simulation of fusion by constructing a Markovian state model with large-scale distributed computing, yielding an understanding of fusion mechanisms on time scales previously impossible to simulate to our knowledge. Our simulation data suggest a branched pathway for fusio

SUBMITTER: Kasson PM 

PROVIDER: S-EPMC1567673 | biostudies-literature | 2006 Aug

REPOSITORIES: biostudies-literature