用分治半经典动力学研究核碱基的振动
Vibrational Investigation of Nucleobases by Means of Divide and Conquer Semiclassical Dynamics
摘要：
在这项工作中，我们报告了四个不同的核碱基的振动特性的计算研究采用分治的半经典初值表示分子动力学方法。对尿嘧啶、胞嘧啶、胸腺嘧啶和腺嘌呤进行计算。结果表明，相对于实验的整体精度是在20波数，无论核碱基的维数。振动估计是准确的，即使在复杂的情况下，胞嘧啶，其中两个相关的构象考虑。这些结果对今后研究更复杂的复杂系统，如核苷酸或核碱基对的前景是有希望的。
英文摘要：
In this work we report a computational study of the vibrational features of four different nucleobases employing the divide-and-conquer semiclassical initial value representation molecular dynamics method. Calculations are performed on uracil, cytosine, thymine, and adenine. Results show that the overall accuracy with respect to experiments is within 20 wavenumbers, regardless of the dimensionality of the nucleobase. Vibrational estimates are accurate even in the complex case of cytosine, where two relevant conformers are taken into account. These results are promising in the perspective of future studies on more complex systems, such as nucleotides or nucleobase pairs.
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