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Quantum Chemistry Quantum Simulation

Molecular mechanics modeling of azobenzene-based photoswitches.

PubMed

Authors: Duchstein P, Neiss C, Görling A, Zahn D

Year

2012

Paper ID

12201

Status

Peer-reviewed

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~2 min

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Abstract

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.

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We present an extension of the generalized amber force field to allow the modeling of azobenzenes by means of classical molecular mechanics.

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References & Citation Signals

[1] DOI https://doi.org/10.1007/s00894-011-1270-6 [2] Publisher https://pubmed.ncbi.nlm.nih.gov/22033758/

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