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. Author manuscript; available in PMC: 2011 Mar 4.

Published in final edited form as: J Phys Chem B. 2010 Mar 4;114(8):3028–3037. doi: 10.1021/jp910465e

Table 7.

ΔE_int (kcal mol⁻¹) of the Ar-Ar interactions

Interaction	Structure
	X-ray	NMR	Simulation
	X-ray	NMR	1	2	3	4	5	6	7
Ar-Ar_Tyr2-Trp9	−6.3	−5.05	−8.11	−4.66	−2.36	−0.43	−2.6	−2.71	−3.95
Ar-Ar_Tyr1-Tyr10	−3.19	5.08	4.46	3.17	0.46	0.14	3.2	−1.23	1.1
Ar-Ar_Tyr1-Trp9	−19.49^a	−2.28	−7.03^a	−0.44	−1.73	−3.42	−0.62	−1.09	0.7
Ar-Ar_Tyr2-Tyr10	−2.81	−3.69	−1.82	−0.99	−0.33	0.04	−1.83	−2.98	−0.66

^a

The aromatic ring of Trp9 is also involved in a cation-π interaction with the positively charged Tyr1 residue.