Molecular mechanics modeling of azobenzene-based photoswitches.

We present an extension of the generalized amber force field to allow the modeling of azobenzenes by means of classical molecular mechanics. TD-DFT calculations were employed to derive different interaction models for 4-hydroxy-4'-methyl-azobenzene, including the ground (S(0)) and S(1) excited state. For both states, partial charges and the -N = N- torsion potentials were characterized. On this basis, we pave the way to large-scale model simulations involving azobenzene molecular switches. Using the example of an isolated molecule, the mechanics of cyclic switching processes are demonstrated by classical molecular dynamics simulations.

Citation

Patrick Duchstein, Christian Neiss, Andreas Görling, Dirk Zahn. Molecular mechanics modeling of azobenzene-based photoswitches. Journal of molecular modeling. 2012 Jun;18(6):2479-82

Mesh Tags

Substances

PMID: 22033758

search → result