Duchstein P, Neiß C, Görling A, Zahn D (2012)
Publication Type: Journal article, Original article
Publication year: 2012
Original Authors: Duchstein P., Neiss C., Görling A., Zahn D.
Publisher: Springer Verlag (Germany)
Book Volume: 18
Pages Range: 2479-2482
Journal Issue: 6
DOI: 10.1007/s00894-011-1270-6
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) and S 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. © Springer-Verlag 2011.
APA:
Duchstein, P., Neiß, C., Görling, A., & Zahn, D. (2012). Molecular mechanics modeling of azobenzene-based photoswitches. Journal of Molecular Modeling, 18(6), 2479-2482. https://dx.doi.org/10.1007/s00894-011-1270-6
MLA:
Duchstein, Patrick, et al. "Molecular mechanics modeling of azobenzene-based photoswitches." Journal of Molecular Modeling 18.6 (2012): 2479-2482.
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