Table 2. Analysis of Binding Enthalpies (kcal/mol) Computed with the TIP3P Water Modela.
| ΔH (calc) |
||||||
|---|---|---|---|---|---|---|
| guest | tot | LJ | elec | val | charge | ΔNclose |
| A1 | –24.9 | –15.2 | –7.3 | –2.3 | 0 | 247 |
| A2 | –22.7 | –17.3 | –3.3 | –2.1 | 1 | 255 |
| B2 | –21.9 | –13.1 | –7.6 | –1.3 | 0 | 215 |
| B5 | –18.3 | –15.3 | –2.6 | –0.3 | 2 | 229 |
| B11 | –17.8 | –18.4 | 0.3 | 0.3 | 4 | 256 |
| G8 | –6.2 | –14.8 | 4.3 | 4.4 | 2 | 186 |
| G9 | –11.6 | –14.6 | 0.3 | 2.7 | 2 | 200 |
| MVN/Tris | –2.1 | 4.6 | –7.6 | 0.9 | 2 | –242 |
| MVN/noTris | –4.7 | –7.3 | 0.3 | 2.3 | 2 | 26 |
a
Tot: total computed enthalpy change on binding. LJ: Lennard-Jones contribution. Elec: Coulombic electrostatic contribution. Val: contribution from changes in bond-stretch, angle-bend, and dihedral terms. Charge: net charge of the guest (e). Nclose: change on binding in the number of atoms, solute or solvent, within 4.25 Å of any atom of the host and guest.