The purpose of this study is to see how the conformational distribution of rCprC, an RNA building block, changes at different temperatures. We are also interested in how nuclear quantum effects are observed at different temperatures. We use computer simulations to model these conformational distributions. Using these computer-based simulations we found that the degree of base stacking is lower when nuclear quantum effects are incorporated as well as at higher temperatures as expected from our previous work. However, the differences in Gibbs energy of stacking between classical and quantum simulations appeared to vary with temperature in a non-systematic manner. This may suggest that opposing consequences of nuclear quantum effects may contribute differently at different temperatures, similar to how quantum effects were reported to cancel out in water.

Effects of nuclear quantum effects and temperature on the rCprC dinucleotide

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