. Author manuscript; available in PMC: 2008 Dec 11.

Published in final edited form as: J Chem Theory Comput. 2006;2(4):1057–1069. doi: 10.1021/ct0600060

Table 4. Calculated relative gas phase QM energies E_qm, solution phase QM energies, and differences in free energy changes ΔΔG for ionizing the Asp’s in the 8 protonation configurations using propionic acid as the reference compound reproduced from Rajamani et al²⁰.

State	E_qm	E_aq	ΔΔG
32i	23.4	30.5	30.5
228i	0	0	0
32o	31.7	40.7	40.7
228o	16.7	13.9	13.9
228i32o	0	0	3.5
228o32i	18.5	16.9	20.4
t32	7.5	0.5	31.2
t228	0	0	30.7

Table 4. Calculated relative gas phase QM energies Eqm, solution phase QM energies, and differences in free energy changes ΔΔG for ionizing the Asp’s in the 8 protonation configurations using propionic acid as the reference compound reproduced from Rajamani et al20.