Unidirectional Rotary Motion in Isotopically Chiral Molecular Motors: A Computational Analysis

Abstract

Molecular dynamics simulations are performed to explore if isotopic chirality can induce unidirectional rotary motion in molecular motors operated through double-bond photoisomerizations. Using a high-quantum yield motor featuring a chemically asymmetric carbon atom as reference, it is found that isotopically chiral counterparts of this motor sustain such motion almost equally well. Overall, the study reveals a previously unexplored role for isotopic chirality in the design of rotary molecular motors

B.D. acknowledges financial support from the Olle Engkvist Foundation (Grants 184-568 and 204-0183) and the Swedish Research Council (Grant 2019-03664), and grants of computing time at the National Supercomputer Centre (NSC) in Linköping