Computational Insights in DNA Methylation: Catalytic and Mechanistic Elucidations for Forming 3-Methyl Cytosine

Table 1

Kinetic parameters (Ea and ΔG‡) for the investigated pathways of 3 mC (in kJ.mol-1) at 298.15 K.

Transition state	B3LYP/6-31G(d)		B3LYP/6-311G(d,p)		M06-2x/6-31G(d)		APFD/6-31G(d)		SMD∗
	Ea	ΔG^‡	Ea	ΔG^‡	Ea	ΔG^‡	Ea	ΔG^‡	Ea	ΔG^‡
TSA	103.5	105.2	104.2	105.5	118.0	117.2	110.8	114.9	92.2	98.8
TSB	140.6	150.1	144.4	153.9	125.3	136.6	123.9	134.3	132.2	140.9
TSC	86.1	89.7	83.6	87.6	107.3	108.9	101.8	100.1	97.6	99.0
TSD	79.1	81.1	97.4	94.1	104.6	93.1	95.6	86.4	86.4	95.3
TSE	64.0	60.3	61.7	58.3	62.3	69.0	56.5	62.5	77.2	88.1
TSF	66.5	79.9	64.7	72.6	78.8	84.9	72.2	74.1	97.6	98.5
TSG	59.5	54.3	57.4	52.0	64.4	70.7	96.6	91.2	82.3	96.3
TSH	76.8	70.9	74.9	66.9	75.5	76.4	97.3	82.3	91.2	84.4

Calculated at APFD/6-31G(d).