Table 1 Experimental and calculated relative solvation free energies of side chain mimics [28]

− 0.05

0.20 ± 0.08

− 0.19 ± 0.19

0.20

0.01

0.08 ± 0.12

− 0.34

− 0.27 ± 0.16

0.22 ± 0.09

− 0.25

0.05

− 0.04 ± 0.12

− 0.21

0.02 ± 0.25

− 0.33 ± 0.11

0.16

0.35

− 0.06 ± 0.11

6.82

7.05 ± 0.15

− 6.97 ± 0.11

7.01

0.08

6.75 ± 0.14

7.00

6.69 ± 0.07

− 6.69 ± 0.07

6.69

0

6.62 ± 0.08

3.18

2.01 ± 0.05

− 1.61 ± 0.09

1.81

0.4

1.78 ± 0.05

3.42

2.68 ± 0.08

− 2.39 ± 0.37

2.54

0.29

2.06 ± 0.11

11.62

10.91 ± 0.16

− 10.89 ± 0.08

10.90

0.02

10.93 ± 0.10

11.32

11.02 ± 0.31

− 11.09 ± 0.14

11.06

0.07

11.29 ± 0.15

2.70

2.56 ± 0.48

− 1.96 ± 0.63

2.26

0.6

2.66 ± 0.35

8.05

8.16 ± 0.44

− 7.20 ± 0.12^a

7.68^a

0.96^a

7.74 ± 0.48

12.21^b

9.86 ± 0.09

− 8.35 ± 0.96

9.11

1.51

10.22 ± 0.13

12.21^b

11.13 ± 0.15

− 10.85 ± 0.17

10.99

0.28

10.68 ± 0.34

7.82

6.25 ± 0.37

− 5.25 ± 0.13^a

5.75^a

1.00^a

7.41 ± 0.52

12.86

16.43 ± 0.44

− 15.47 ± 0.53

15.95

0.96

16.99 ± 0.29

8.64

8.16 ± 0.08

− 7.84 ± 0.09

8.00

0.32

8.07 ± 0.11

8.41

11.44 ± 0.17

− 11.41 ± 0.15

11.43

0.03

11.98 ± 0.23

6.32

5.52 ± 0.22

− 4.37 ± 0.34

4.95

1.15

4.88 ± 0.38

69.15

68.17 ± 0.51

− 67.05 ± 0.35

67.61

1.13

67.33 ± 0.71

79.52

82.64 ± 0.10

− 82.21 ± 0.22

82.42

0.43

82.71 ± 0.07

78.04

82.28 ± 0.21

− 82.63 ± 0.31

82.45

0.35

82.37 ± 0.13

73.07

77.71 ± 0.48

− 78.49 ± 0.16

78.10

0.78

78.39 ± 0.22

64.23

67.75 ± 0.19

− 67.77 ± 0.18

67.75

0.02

67.42 ± 0.20