. Author manuscript; available in PMC: 2009 May 1.

Published in final edited form as: Biochim Biophys Acta. 2008 Mar 14;1777(5):441–452. doi: 10.1016/j.bbabio.2008.03.001

Table 2.

QCFF/PI-EVB proton transfer energies^a

System	ΔG_PT^b	ΔG_PT^c	$Δ g_{P T}^{‡}$	λ;_PT
water	6.5	6.5	8.5	46
bR	8.0	7.5	9.5	17
K	7.0	6.4	8.5	15
L	4.5	5.8	8.2	20
M₁	4.5	8.5	10.5	19
M₂	−28	−14.0	2.0	13
M_2′	−16	−15.5	2.0	17
M₂₂	−20	−13.8	2.0	11

Energies in kcal/mol.

Nonpolarizable force field.

Using polarizable force field.