Nuclear quantum effects broaden conformer distributions of RNA dinucleotides

Few studies have been conducted on how nuclear quantum effects affect biomolecular conformer distributions beyond those involving hydrogen atoms. In this work, we studied nuclear quantum effects associated with RNA dinucleotides. We showed that inclusion of nuclear quantum effects lead to a more heterogeneous distribution of conformers. Some backbone conformational populations particularly involving the exocyclic carbon–carbon bond are accessible only when nuclear quantum effects are included in simulations, along with a reduction in base stacking and a shift in sugar puckering. The inclusion of nuclear quantum effects improve agreement between simulated conformer distributions and NMR coupling constants.