While nuclear quantum effects (NQEs) have been studied in recent years both for hydrogen-containing systems and beyond, their importance in modeling nucleic acid conformations are have not been studied in detail.  We have modeled NQEs in mononucleotides and dinucleotides using both generalized Langevin equation-based methods and ring polymer molecular dynamics, and compared the conformational distributions at different temperatures.  Our simulations demonstrate conformational broadening when nuclear quantum effects are incorporated, and calculated NMR coupling constants indicate greater agreement between observed and experimental values when NQEs are incorporated; however, the effect of NQEs are not uniform across all model systems studied.  We further show that the extent to which NQEs perturb conformational distributions are not uniform at different temperatures.

Nuclear quantum effects in RNA building blocks

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