SNARE: : Membrane Fusion

Abstract

The SNARE protein complex is central to membrane fusion, a ubiquitous process in biology. Modeling this complex in order to better understand its guiding principles is a challenging task. This is mainly due to the complexity of the environment: two adjacent membranes and a central complex of four helices made up by v- and t-SNARE proteins. Not only the size of the actual system but also the computing time required to equilibrate it render this a demanding task requiring exceptional computing resources. We suggest the use of the innovative replica exchange method where several simulations simultaneously run in parallel to enhance sampling in order to establish a realistic microscopic view of the membrane-embedded SNARE complex. This model will be a starting point for further investigations related to membrane fusion, and will provide detailed insight into one of the key steps bringing the two membranes together.