. 2016 Jan 11;113(9):2406–2411. doi: 10.1073/pnas.1521020113

Table 1.

Energetics of the cytidine deaminase reaction from DFT and MD/EVB calculations

State	ΔE^DFT	ΔG^EVB	TΔS^EVB	ΔH^EVB	ΔG^wat^†	SEM^‡
R*	—	1.0^§	1.2^§	2.2^§	0	0.12
TS*	—	5.0^§	0.4^§	5.4^§	19.0	0.08
Ra	0	0	0	0	15.6	—
TS1	3.9	6.3	1.6	7.9	19.6	0.03
Int1	3.8	5.9	0.5	6.4	15.1	0.03
TS2	15.3	15.7	−1.9	13.8	32.5	0.04
Int2	10.9	7.3	−2.7	4.6	18.3	0.05
TS3	12.3	13.8	−3.0	10.8	31.4	0.06
Int3	10.1	6.4	−3.0	3.4	27.5	0.06
TS4	11.4	11.0	−4.2	6.8	31.5	0.06
Int4	10.1	8.1	−2.0	6.1	20.0	0.06
TS5	14.7	14.9	0.7	15.6	22.9	0.07
P	—	10.9	2.7	13.6	1.4	0.07

All energies are in kcal/mol. —, not calculated.

^{^†}

Denotes the EVB free-energy profiles for an uncatalyzed reaction in water following the same mechanism as in the enzyme. Energies in this case are given relative to the lowest state, R*.

^{^‡}

SEM for the enzyme free energy relative to the resting state.

^{^§}

These states make no contribution to the rate-limiting step and lie before the resting state of the enzyme (Ra).