. Author manuscript; available in PMC: 2012 Oct 1.

Published in final edited form as: Proteins. 2011 Aug 26;79(10):2900–2919. doi: 10.1002/prot.23128

Table 1.

Calculated activation and reaction free energies for individual steps for the different reaction mechanisms for pol β.

System	Reaction Step	Reaction Type^c	Reaction Mechanism	ΔG₀ (kcal/mol)	Δg^≠ (kcal/mol)
R	I → II^a	PT	Bulk	2.9
	II → III^a	NucA	Bulk	11.7	14.0
	III →IV^a	DepLg	Bulk	−21.8	4.1
	I → V^a	PT	Asp	8.2
	V →VI^a	NucA	Asp	11.4	19.5
	VI→VII^a	DepLg	Asp	−12.2	5.8
	I → II^b	PT	Bulk	2.9
	II → III^b		Bulk	−1.64	13.61
W	I → II^a	PT	Bulk	2.4
	II → III^a	NucA	Bulk	13.4	16.1
	III → IV^a	DepLg	Bulk	−18.04	4.7
	I → II^b	PT	Bulk	2.4
	II → III^b		Bulk	6.61	14.75

Notation according to the Figure 4A.

Notation according to the Figure 4B.

Proton transfer (PT), O3′ attack on P_α (NucA), departure of the leaving group (DepLg).