| Id |
Subject |
Object |
Predicate |
Lexical cue |
| T98 |
0-207 |
Sentence |
denotes |
In these equations, ΔEMM, ΔGbind, solv, and −TΔS are calculated in the gas phase. ΔEMM is the gas phase molecular mechanical energy changes which includes covalent, electrostatic, and van der Waals energies. |
| T99 |
208-412 |
Sentence |
denotes |
Based on previous studies, the entropy change during binding is small and neglected in these calculations.48−50 ΔGbind, solv is the solvation free energy which comprises the polar and nonpolar components. |
| T100 |
413-546 |
Sentence |
denotes |
The polar solvation is calculated using the MMPBSA method by setting a value of 80 and 2 for solvent and solute dielectric constants. |
| T101 |
547-668 |
Sentence |
denotes |
The nonpolar free energy is simply estimated from the solvent accessible surface area (SASA) of the solute from the eq 5. |
