. Author manuscript; available in PMC: 2011 Feb 15.

Published in final edited form as: Proteins. 2010 Feb 15;78(3):671–680. doi: 10.1002/prot.22596

Table III.

Predicted TS binding free energies (ΔG^TS_bind,pred) and catalytic efficiencies (k_pol/K_d).^a

Nascent base pair	Pol β variant	MD₆²⁺ model			Mg²⁺ model

		ΔG^TS_bind,calc [kcal/mol]	ΔG^TS_bind,pred [kcal/mol]	k_pol/K_d [M^-1s^-1]	ΔG^TS_bind,calc [kcal/mol]	ΔG^TS_bind,pred [kcal/mol]	k_pol/K_d [M^-1s^-1]
A:T	K280A	-18.0	-11.6	32,600	-19.3	-13.6	847,300
A:C	K280A	-15.9	-10.1	2,800	-16.6	-11.6	31,700
G:T	R149A	-13.0	-8.1	107	-12.9	-8.8	342

The predicted free energies are based on the correlation between ΔG^TS_bind,calc and available ΔG^TS_bind,obs shown in Figure 4. Catalytic efficiencies based on ΔG^TS_bind,pred were calculated using Equation 1.