Molecular Dynamics Simulations of the SNARE Complex.

Abstract

Molecular dynamics (MD) simulations enable in silico investigations of the dynamic behavior of proteins and protein complexes. Here, we describe MD simulations of the SNARE complex and its interactions with the neuronal protein complexin. Complexin is an effector of neuronal secretion that inhibits spontaneous fusion and is thought to clamp the fusion process via the interactions with the SNARE complex. We describe MD simulations of the SNARE complex alone and bound to complexin. The MD simulations under external forces imitating the repulsion between lipid bilayers enabled us to investigate unraveling and assembly of the SNARE complex.