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Table 1 The optimized atomic fragmental volume ( V j ), maximum atomic occupancy ( O i max ), and atomic solvation parameters ( S i ) in the solvation model without self-solvation effects

From: New solvation free energy function comprising intermolecular solvation and intramolecular self-solvation terms

Atom type

Description

V j (Ã…3)

O i max (Ã…3)

S i (kcal/molÃ…3)

C.3

sp3 carbon

8.276

322.8

1.619

C.2

sp2 carbon

8.571

328.9

−0.730

C.1

sp carbon

10.952

335.5

−1.958

C.ar

aromatic carbon

8.968

352.4

−0.036

N.3

sp3 nitrogen

6.984

326.4

−0.938

N.2

sp2 nitrogen

8.344

328.7

−3.952

N.1

sp nitrogen

8.622

364.3

−4.857

N.am

amidic nitrogen

8.462

357.8

−8.439

N.ar

aromatic nitrogen

8.133

338.3

−2.707

N.pl3

trigonal planar nitrogen

8.175

331.8

−6.063

O.3

sp3 oxygen

6.851

368.5

−5.429

O.2

sp2 oxygen

7.381

344.3

−4.968

S.3

sp3 sulfur

16.856

340.6

−0.905

S.2

sp2 sulfur

17.619

348.3

2.254

S.O

sulfoxide sulfur

13.547

345.2

−2.159

S.O2

sulfone sulfur

13.563

338.2

−0.952

P

phosphorine

12.381

330.3

−1.841

F

Fluorine

6.190

327.0

−2.143

Cl

Chlorine

16.325

327.3

−0.397

Br

Bromine

22.064

330.4

0.714

H.C

hydrogen bonded to carbon

3.143

367.3

0.905

H.N

hydrogen bonded to nitrogen

2.571

364.8

−4.381

H.O

hydrogen bonded to oxygen

2.763

362.1

−7.429