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

Table 2

Thermodynamic parameters for methylation of cytosine at N3 position for all proposed pathways. Energies are in kJ.mol⁻¹.

Pathway	B3LYP/6-31G(d)		B3LYP/6-31G(d,p)		M06-2x/6-31G(d)		APFD/6-31G(d)		SMD
	ΔH	ΔG	ΔH	ΔG	ΔH	ΔG	ΔH	ΔG	ΔH	ΔG
A	−32	−35	−31	−34	−33	−35	−30	−30	−47	−48
B	−97	−99	−91	−93	−121	−117	−107	−106	−65	−60
C	−79	−97	−82	−98	−77	−83	−84	−77	−37	−43
D	−50	−61	−31	−44	−41	−52	−31	-49	−47	−50
E	−114	−133	−117	−134	−124	−127	−114	−120	−49	−38
F	−83	−86	−89	−96	−82	−91	−71	−82	−9	−18
G	−124	−131	−128	−134	−125	−133	−77	−86	−44	−43
H	−89	−97	−91	−101	−126	−121	−84	−89	−51	−54