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- W2032767688 abstract "The influence of protonation at N(1) on the conformational preferences of the N(6) substituent in the modified nucleic acid base N6-(N-glycylcarbonyl) adenine, gc6Ade, was investigated by the quantum chemical perturbative configuration interaction using localized orbitals (PCILO) method. The preferred orientation of the glycylcarbonyl substituent changes on the protonation of N(1). In the preferred conformation, the carbonyl oxygen O(10) is placed on the same side as N(1)H and provides stabilization through intramolecular hydrogen bonding of O(10) with HN(1). The amino acid component is so oriented that the carboxyl oxygen O(13b) is aligned closely with the N(6)H direction. Thus, the preferred molecular orientation is further stabilized by intramolecular hydrogen bonding involving HN(6) with O(13b). The alternative conformation has 0.5 kcal/mol higher energy than has the preferred conformation. The preferred conformation is about 1 kcal/mol more stable than is the conformation obtained by the flipping of torsion angle β alone, from the favored orientation for the unprotonated gc6Ade. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 62: 551–556, 1997" @default.
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- W2032767688 date "1997-01-01" @default.
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- W2032767688 title "Influence of N(1) protonation on the orientation of the N(6) substituent in hypermodified nucleic acid baseN6-(N-glycylcarbonyl) adenine" @default.
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- W2032767688 doi "https://doi.org/10.1002/(sici)1097-461x(1997)62:5<551::aid-qua11>3.0.co;2-8" @default.
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