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优化得到了碱基腺嘌呤、胸腺嘧啶、尿嘧啶、鸟嘌呤及胞嘧啶与甘氨酸二肽分子形成的28个氢键复合物的稳定结构并计算了结合能,探讨了五种碱基与甘氨酸二肽分子间氢键作用的最佳位点.本文研究发现:每种碱基均可以通过不同位点与二肽分子形成氢键复合物,腺嘌呤、胸腺嘧啶、尿嘧啶、鸟嘌呤及胞嘧啶分别最倾向使用A3、T1、U1、G3及C1位点与甘氨酸二肽分子形成氢键复合物;碱基分子某位点的质子化反应焓变越负所形成的氢键复合物越稳定,去质子化反应焓变越小所形成的氢键复合物越稳定;由氢键复合物的结合能计算得到的稳定性次序与由碱基分子质子化和去质子化反应焓变推得的稳定性次序一致.
The stable structures of 28 hydrogen bond complexes formed by the bases adenine, thymine, uracil, guanine, cytosine and glycine dipeptide were optimized and their binding energies were calculated. The interaction between five bases and glycine di Peptide molecules hydrogen bonding between the best sites.In this study found that: each base can be formed through different sites and dipeptide molecules hydrogen bond complexes, adenine, thymine, uracil, guanine and cytosine Respectively, the most prone to use of A3, T1, U1, G3 and C1 sites with glycine dipeptide molecules to form hydrogen bond complexes; a base of the protonation reaction protonation more positive and negative hydrogen bonds formed by the more stable, The smaller the enthalpy change of the deprotonation reaction, the more stable the hydrogen bonding complex formed. The stability order calculated by the binding energy of the hydrogen bonding complex and the stability derived from the enthalpy change of protonation and deprotonation of the base molecule The same order of sex.