| Id |
Subject |
Object |
Predicate |
Lexical cue |
| T297 |
0-169 |
Sentence |
denotes |
It is evident from Table 4 that for all complexes, ΔEvdW varies between −22.55 kcal/mol and −37.82 kcal/mol while ΔEelec ranges from −47.18 kcal/mol to −123.63 kcal/mol. |
| T298 |
170-616 |
Sentence |
denotes |
Furthermore, in the cases of RdRp/remdesivir, RdRp/EGCG, RdRp/TF3, and RdRp/TF2b, ΔEele is over-compensated by the desolvation energy (ΔGpol), indicating that the sum of these two components, ΔGpol + elec, is unfavorable to the binding and varies between 0.84 kcal/mol and 11.57 kcal/mol (see Table 4) and similar results are found for RdRp/myricetin, RdRp/quercetagetin, RdRp/hesperidin, and RdRp/TF1 (see Table S2 in Supplementary Information). |
| T299 |
617-735 |
Sentence |
denotes |
In contrast, in the case of RdRp/TF2a, ΔGpol + elec, is favorable to the complexation (ΔGpol + elec = −0.34 kcal/mol). |
| T300 |
736-888 |
Sentence |
denotes |
Overall, this suggests that the complex formation is mainly driven by the van der Waals interactions between polyphenols as well as remdesivir and RdRp. |
| T301 |
889-993 |
Sentence |
denotes |
Therefore, hydrophobic residues in the binding pocket played a crucial role in the complexation process. |
