. Author manuscript; available in PMC: 2008 Sep 5.

Published in final edited form as: Biochemistry. 2007 Jul 27;46(33):9495–9506. doi: 10.1021/bi700555g

Table 1.

Heats of reaction (in kcal/mol) for small model reactions important to ALDH.

	MP2^a	PM3
CH₃S- addition to
CH₂FCHO	−16.8	−9.5
Nicotinamide	−125.7	−138.4
Proton Affinity
CH₂FC-(SCH3)OH	347.8	342.7
Dimethylamide (−1)	360.4	353.2
Proton Transfer
From D to E (Fig. 2)	1.2	−1.6
Hydride Transfer
From A to NAD+	−112.6	−130.0

MP2/6−311++G(2df,2p) optimized structure and energies with conversion to enthalpies taken from corrections performed at MP2/6−31+G(d,p). BSSE at the MP2/6−311++G(2df,2p) level was still significant at 5.1 kcal/mol for the thiohemiacetal molecule and 7.1 kcal/mol for the adduct.