Molecular dynamics simulations reveal multiple intermediate states in the unzipping mechanism of neuronal SNARE complex

The assembling of Soluble N-ethylmaleimide-sensitive factor attachment protein receptor (SNARE) protein complex is a fundamental step in neuronal exocytosis, and it has been extensively studied in the last two decades. Yet many details of this process remain inaccessible with the current experimental space and time resolution. Here we study the zippering mechanism of the SNARE complex computationally by using a coarse-grained model. We explore the different pathways available and analyze their dependence on the computational model employed.

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