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首页> 外文期刊>Chemical Physics Letters >THERMODYNAMIC CHARACTERISTICS FOR THE FORMATION OF H-BONDED DNA BASE PAIRS
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THERMODYNAMIC CHARACTERISTICS FOR THE FORMATION OF H-BONDED DNA BASE PAIRS

机译：H键结合的DNA碱基对的热力学特征

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摘要

Thermodynamic characteristics for the formation of gas-phase H-bonded DNA base pairs were evaluated using ab initio data (geometries and vibrational frequencies of bases and base pairs and base pair stabilization energies) utilizing the rigid rotor - harmonic oscillator - ideal gas approximations. While the stabilization energies for various DNA base pairs differ considerably (by more than 200%), the respective entropy terms are more uniform and vary by less than 40%. Calculated values are compared with experimental interaction enthalpies and equilibrium constants obtained from field-ionization mass spectrometry and supersonic beam experiments, respectively. The agreement in the former case was good, while in the latter, a deep disagreement was found; the validity of supersonic beam experiments is argued. Equilibrium constants for the formation of DNA base pairs obtained by the free energy perturbation/molecular dynamics method differ from the respective ab initio values. [References: 25]
机译：使用刚性转子​​-谐波振荡器-理想气体近似，使用从头算数据（碱基和碱基对的几何形状和振动频率以及碱基对稳定能）评估了形成气相H键合DNA碱基对的热力学特性。虽然各种DNA碱基对的稳定能相差很大（相差200％以上），但各个熵项更为均匀，相差不到40％。将计算值与分别从场电离质谱和超声束实验获得的实验相互作用焓和平衡常数进行比较。前者的协议是好的，而后者的协议则存在很大的分歧。提出了超声波束实验的有效性。通过自由能扰动/分子动力学方法获得的DNA碱基对形成的平衡常数不同于各自的从头算值。 [参考：25]

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