Averaged total interaction energy between nucleotide substrates and RNases.

The total interaction energy (Etotal) was computed as a sum of van der Waals (Evdw) and electrostatics (Eel) energy, averaged over 2,000 snapshots (see Methods for details). Difference >5 kcal/mol in Etotal is considered significant for preference of substrate ACAC and AUAU binding to the same RNase; such cases are underlined. Note that the case of bRNaseA-ACAC at 300 K is close to this criterion (5.1 kcal/mol) but is not marked. The repulsive Evdw observed in case of hRNase7-AUAU at 310 K is marked in bold.总相互作用能（total interaction energy, Etotal）被计算为范德华能（van der Waals, Evdw）与静电能（electrostatics, Eel）的加和，并基于2000个构象快照取平均值，具体计算方法参见“方法”部分。当总相互作用能差值大于5 kcal/mol时，即可判定底物ACAC与AUAU对同一核糖核酸酶（RNase）的结合偏好存在显著差异，此类情形将被标记下划线。需注意，300 K条件下的bRNaseA-ACAC体系，其能量差值接近该判定标准（5.1 kcal/mol），但未被标记。310 K条件下的hRNase7-AUAU体系中观测到的排斥性范德华相互作用，则以粗体格式标注。