We have evaluated the surface energy γS and unstable stacking energy γUS of Zr–H systems by using ab initio calculations.
The UYP is interpreted in terms of Rice's unstable stacking energy concept, previously applied to crack tips, and accounts for tip radius, oxide film thickness and image force effects.
On the other hand the higher level method CCSD calculation produces attractive C6H6-C6H6 π-π stacking energy −1.883 kcal/mol.
The protonated amino group (CHNH2NH2+) of Arg+ forms a π-plane, and the larger π-π stacking energy (−5.0432 kcal/mol) of His-Arg+ may partially from the cation-π interaction.
The H-bonding and stacking energy values are assigned considering all these observations.
Around 1,050 1,100 kb there is a strong signal in the stacking energy lane, which suggests this region will readily melt, corresponding with the high local AT region mentioned previously.
This is explained by a simultaneous lowering of the stacking energy and by the accumulation of energy within the sugar phosphate backbone which may be further released to open the double helix.
The contribution of H-bond energy and stacking energy is almost equivalent in the stabilization of duplex DNA, as discerned from various studies on modified bases [42], and dangling bases [39] and is of the order of 1 2 kcal.
Also, it has been observed that the rise in melting temperature due to the addition of a single H-bond is about 2 6°C [43], while it is approximately 2°C due to increase in stacking energy per added base pair [44].
Then we merge the stacking energy vector of all positions on all transcripts in the training set to get a stacking energy matrix.
Besides, the stacking energy and positional weight are also very similar, as shown in Supplementary Figure S1.
