Several functionalized helical molecules were investigated using molecular dynamics methods as potential linear actuators. Basic or acidic functional groups were introduced on the periphery. Extension upon ionization of pendant groups as compared to neutral species is observed in most cases in aqueous solution simulations. The best results (largest extension) were obtained for molecules with amino or phosphate groups attached directly to the [6.3.1] helicene backbone, where the ionized forms after equilibration are longer than the neutral forms by factor ~1.8.

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