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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >DNA Oligonucleotide-cis-Platin Binding:Ab Initio Interpretation of the Vibrational Spectra
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DNA Oligonucleotide-cis-Platin Binding:Ab Initio Interpretation of the Vibrational Spectra

机译：DNA寡核苷酸-顺铂结合：从头开始解释的振动光谱。

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摘要

The cis-platin binding to the d(CCTGGTCC)*d(GGACCAGG)model DNA octamer was monitored with infrared absorption(IR)and vibrational circular dichroism(VCD)spectroscopies.The spectra were modeled with the aid of density functional computations and a Cartesian coordinate-based transfer of molecular property tensors from smaller DNA fragments.Because of the fragmentation,the tensors could be calculated with a higher precision.Environmental effects,such as the presence of the solvent or the cis-platin ligand,could be included in the modeling.The solvent was modeled by an explicit inclusion of hydrogen-bound water molecules,positions of which were estimated from a molecular dynamics simulation,or by the polarized continuum COSMO model.The B3LYP and BPW91 functionals used for the calculations of the spectral parameters were combined with the relativistic LANL2DZ platinum pseudo-potentials.The simulations reproduced the main IR and VCD DNA spectral features and explained most of the changes observed experimentally upon metal binding.The results confirmed that the influence of the ligand on DNA vibrational properties is quite complex;it originates in the geometry deformation and normal mode coupling pattern changes of the platinated octamer,as well as in local perturbations of the electronic structure and force field of the GC base pairs to which the platinum is bound.Many of the local effects could be accounted for by a point charge used in place of the metal in the GC complex.
机译：用红外吸收（IR）和振动圆二色性（VCD）光谱法监测顺铂与d（CCTGGTCC）* d（GGACCAGG）模型DNA八聚体的结合，并借助密度泛函计算和笛卡尔坐标对光谱进行建模。从较小的DNA片段进行基于分子坐标的张量的分子性质张量的传递。由于片段化，张量的计算精度更高。环境影响，例如溶剂或顺铂配体的存在，可包括在通过明确包含氢键水分子对溶剂进行建模，通过分子动力学模拟或极化连续谱COSMO模型估算其位置。用于光谱参数计算的B3LYP和BPW91官能度为结合相对论的LANL2DZ铂伪势。模拟重现了IR和VCD的主要DNA光谱特征，并解释了大部分的变化。结果证实了配体对DNA振动特性的影响是相当复杂的;其起因于镀铂八聚物的几何形变和正态耦合模式变化，以及电子结构的局部扰动以及与铂结合的GC碱基对的力场。许多局部效应可以通过使用点电荷代替GC络合物中的金属来解决。

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