. Author manuscript; available in PMC: 2012 Apr 20.

Published in final edited form as: Chem Phys Lett. 2011 Apr 20;506(4-6):135–138. doi: 10.1016/j.cplett.2011.03.048

Table 2.

Reaction Barriers and Energy Decompositions for Different COMT Ligands Conformations^a

Ligand-Conformation (Model)	ΔE_e	ΔE_xc	ΔT_S	ΔE
Levodopa-Meta (1)	11.9	33.2	−27.8	17.3
Levodopa-Para (1)	22.0	27.0	−28.9	20.1
Dopamine-Meta (1)	10.1	31.5	−24.8	16.8
Dopamine-Para (1)	30.4	26.6	−31.9	25.0
Levodopa-Meta (3)	37.9	36.8	−57.4	17.3
Levodopa-Para (3)	33.7	41.2	−51.9	23.0
Dopamine-Meta (3)	42.6	49.9	−58.3	34.2
Dopamine-Para (3)	39.5	42.8	−52.2	30.2

Units are in kcal/mol. Legend: ΔE_e = electrostatic energy, ΔE_xc = exchange-correlation energy, ΔT_S = kinetic energy, ΔE = reaction barrier height.