TABLE 1.

Free energy of the Zundel cation (in kcal/mol)

ZCEC	ΔFnormal*	ΔFmutant†	ΔΔF‡
−11.5	2.1	0.3	−1.8
−3.5	1.35	−2.5	−3.85
−1.0	2.8	6	3.2
1.5	−0.35	0.17	0.52
3.5	1.2	3.5	2.3
6.5	0.53	2.5	1.97
12.0	−0.25	0.67	0.92

^*The free energy with respect to that of the Eigen cation. Values are calculated based on Eq. 5 and are for the normal LS2 channel.

^†The free energy with respect to that of the Eigen cation. Values are calculated based on Eq. 5 and are for the hydrophobic mutants LS2 channel.

^‡The free energy change as obtained by ΔF_mutant − ΔF_normal.