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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 8.

The Tyr1-Tyr10 Ar-Ar interaction

Structure
X-ray NMR Simulation
1 2 3 4 5 6 7
aΔEint/kcal mol−1 −3.9 5.08 4.46 3.17 0.46 0.14 3.2 −1.23 1.1
b number of structures 1 20 2000 2000 2000 2000 2000 2000 2000
c Cβ-Cβ/nm 0.59 0.57 0.46 0.50 0.72 0.75 0.51 0.53 0.61
d Cβ-Cβ/nm - 0.68 ± 0.12 0.48 ± 0.08 0.47 ± 0.07 0.74 ± 0.14 0.89 ± 0.44 0.57 ± 0.07 0.61 ± 0.19 0.56 ± 0.06
c Rcent/nm 0.57 0.90 0.73 0.74 0.97 1.06 0.98 0.58 1.02
d Rcent/nm - 0.83 ± 0.13 0.65 ± 0.12 0.64 ± 0.12 0.97 ± 0.19 1.08 ± 0.44 0.78 ± 0.19 0.83 ± 0.26 0.95 ± 0.15
a

Energy of the interaction between the aromatic rings of Tyr1 and Tyr10.

b

Number of structures used to determine the average distances.

c

The distance in the X-ray structure, the first of the NMR structures and the middle structure from the largest cluster from the MD simulations.

d

The average and standard deviation of the distance.