Cookies on this website
We use cookies to ensure that we give you the best experience on our website. If you click 'Continue' we'll assume that you are happy to receive all cookies and you won't see this message again. Click 'Find out more' for information on how to change your cookie settings.

The SNARE protein complex is central to membrane fusion, a ubiquitous process in biology. Modelling this system 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 bundle of four helices formed by vesicular and plasma membrane 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. Within the DEISA Extreme Computing Initiative (DECI), we have performed 40 ns of atomistic molecular dynamics simulations with an average performance of 81.5 GFlops on 96 processors using 218 000 CPU hours. Here we describe the setup of the simulation system and the computational performance characteristics. © 2008 The authors and IOS Press. All rights reserved.

Type

Conference paper

Publication Date

01/01/2008

Volume

15

Pages

729 - 736