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Interaction energies (Einter) in models A and B (kcal/mol), derived from MM and QM/AM1 calculations. In the case of QM/AM1, n represents the number of interacting orbitals. The ratio of interacting orbitals to the total number of molecular orbitals of the system is given as a percentage
| MM
|
QM/AM1
|
||||
|---|---|---|---|---|---|
| Model | Einter | Einter | n | Percentage | |
| A (TmAFP…ice) | −50.2979 | −117.4887 | 32 | 0.92 | |
| B (TmAFP+water…ice) | −44.5842 | −51.3761 | 28 | 0.80 | |
| B (TmAFP…ice) | −39.5944 | −36.6453 | 25 | 0.71 | |
