Valko L, Gersi P
Department of Physical Chemistry, Faculty of Chemical Technology, Slovak Technical University, Bratislava, Slovakia.
Gen Physiol Biophys. 1995 Dec;14(6):491-502.
A quantum-statistical-mechanical theory of equilibrium states was developed to present a simple realistic model of DNA denaturation. Applying the Feynman free energy minimum principle approach to the free energy of an anharmonic oscillator representing an interchain H-bond between DNA strands a simple formula for its melting temperature was derived. Experimental Raman and IR vibrational data were used, and if not available the vibrational data for individual H-bonds in guanine-cytosine and adenine-thymine base pairs were assigned using the Prohofsky self-consistent phonon approach; moreover, the Morse potential parameters were taken over from the same source. On the basis of them the H-bond force constants and then H-bond melting temperatures were calculated for individual H-bonds in the base pairs. The calculated average melting temperatures were compared with the experimental ones for various samples of DNA. Very reasonable results were obtained.
为了给出一个简单的DNA变性现实模型，发展了一种平衡态的量子统计力学理论。将费曼自由能最小原理方法应用于代表DNA链间氢键的非简谐振荡器的自由能，推导出了其解链温度的简单公式。使用了实验拉曼和红外振动数据，如果没有这些数据，则使用普罗霍夫斯基自洽声子方法来确定鸟嘌呤 - 胞嘧啶和腺嘌呤 - 胸腺嘧啶碱基对中单个氢键的振动数据；此外，莫尔斯势参数取自同一来源。在此基础上，计算了碱基对中单个氢键的氢键力常数，进而计算了氢键解链温度。将计算得到的平均解链温度与各种DNA样品的实验值进行了比较。得到了非常合理的结果。
