Voĭtiuk A A, Blizniuk A A
Mol Biol (Mosk). 1988 Jul-Aug;22(4):1080-6.
Neutral and protonated nucleic bases and their complexes were calculated using a modified MNDO method. On the basis of the obtained proton affinities we conclude that proton transfer from positively charged amino acid residues to nucleic bases is quite possible. The protonation influence upon the structure and the energy of complementary base pairs was studied. The protonation of guanine is shown to stabilize the GC complex, but the protonation of cytosine destabilizes it. The energy of the AU pair increases upon protonation of adenine due to ion--dipole interactions. The protonation of uracil leads to a proton transfer between the bases and to the stabilization of the AU pair.
使用改进的MNDO方法计算了中性和质子化的核酸碱基及其复合物。根据获得的质子亲和力，我们得出结论，从带正电荷的氨基酸残基向核酸碱基的质子转移是非常可能的。研究了质子化对互补碱基对结构和能量的影响。结果表明，鸟嘌呤的质子化使GC复合物稳定，而胞嘧啶的质子化则使其不稳定。由于离子-偶极相互作用，腺嘌呤质子化后AU碱基对的能量增加。尿嘧啶的质子化导致碱基间的质子转移并使AU碱基对稳定。
