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note
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(b) Association constants were obtained using the computer program ENZFITTER, available from Elsevier-BIOSOFT, 68 Hills Road, Cambridge CB2 ILA, United Kingdom.
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note
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- moieties of 1 and the phosphate groups of ATP/GTP) and the π-H interaction term (∼1.5 kcal/mol). The π-H binding energies of 1-GTP and 1-ATP in the gas phase are 3.5 and 2 kcal/mol, respectively. The difference (8.5 kcal/mol) in electrostatic interaction would be almost nullified in the presence of highly polar solvent (water), while the difference in π-H interaction is little affected by solvents. The MP2/6-31G* binding energy difference between the anthracene-guanine and anthracene-adenine in the gas phase and aqueous medium are 1.5 and 1.0 kcal/mol, respectively; the latter is close to the experimental energy difference (1.0 kcal/mol).
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