National Institute for Research and Development of Isotopic and Molecular Technologies, 65-103 Donath St, RO-400293, Cluj-Napoca, Romania.
J Mol Model. 2012 Nov;18(11):4781-6. doi: 10.1007/s00894-012-1480-6. Epub 2012 Jun 10.
The binding effects of Mn²⁺ and Zn²⁺ ions on the vibrational properties of guanine-cytosine base pairs have been performed using density functional theory investigations. The calculations were carried out on Watson-Crick and Hoogsteen configurations of the base pairs. We have found, that in Watson-Crick configuration, the metal is coordinated to N7 atom of guanine while, in the case of Hoogsteen configuration, the coordination is at N3 atom of guanine. We have pointed out the vibrational bands that can be used to detect the presence of metallic ions in the Watson-Crick and Hoogsteen structures. Our results show that the vibrational amplitudes of metallic atoms are strong for wavenumbers lower than 600 cm⁻¹. Also, we predict that the distinction between Watson-Crick and Hoogsteen configurations can be seen around 85, 170 and 310 cm⁻¹.
采用密度泛函理论研究了 Mn²⁺和 Zn²⁺离子对鸟嘌呤-胞嘧啶碱基对振动特性的结合作用。计算分别在碱基对的 Watson-Crick 和 Hoogsteen 构象上进行。我们发现，在 Watson-Crick 构象中，金属与鸟嘌呤的 N7 原子配位，而在 Hoogsteen 构象中，金属与鸟嘌呤的 N3 原子配位。我们指出了可以用于检测 Watson-Crick 和 Hoogsteen 结构中金属离子存在的振动带。我们的结果表明，金属原子的振动幅度在低于 600 cm⁻¹ 的波数下较强。此外，我们预测 Watson-Crick 和 Hoogsteen 构象之间的区别可以在 85、170 和 310 cm⁻¹ 左右看到。
