Table 2.

The stability of α-helical and β-hairpin conformations of Ala₁₂ in vacuum, implicit and explicit solvent, kcal/mol^*

	Vacuum	Implicit solvent			Explicit solvent
	Potential energy	Potential energy	Solvation energy†	Total energy	Potential energy	Solvation energy‡	Total energy
α-helical Ala12	184.2  ± 5.9	−181.8  ± 5.6	−76.2  ± 2.3	−258.0  ± 5.4	191.3  ± 7.8	−119.6  ± 10.0	71.7  ± 10.1
β-hairpin Ala12	195.0  ± 6.2	−175.0  ± 5.2	−86.9  ± 1.9	−261.9  ± 5.3	205.3  ± 6.7	−139.1  ± 9.1	66.3  ± 10.2
Δ(α-β)	−10.8  ± 6.1	−6.8  ± 5.4	10.7  ± 2.1	3.9  ± 5.4	−14  ± 7.3	19.5  ± 9.6	5.4  ± 10.2

^*The energies are calculated from 300-K molecular dynamics trajectories without minimization. 

^† Solvation energy calculated by the EEF1. 

^‡ Solvation energy calculated as the sum of all interactions between the α-helical (β-hairpin) Ala₁₂ conformation and the 512 (514) surrounding water molecules.