Dipartimento di Chimica, Università degli Studi di Milano, via C. Golgi 19, 20133 Milano, Italy.
J Chem Phys. 2019 Jun 14;150(22):224107. doi: 10.1063/1.5100503.
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.
在这项工作中，我们采用分而治之的半经典初值表示分子动力学方法，对四种不同的碱基的振动特性进行了计算研究。计算是在尿嘧啶、胞嘧啶、胸腺嘧啶和腺嘌呤上进行的。结果表明，无论碱基的维度如何，计算结果与实验的整体精度在 20 波数以内。即使在考虑到两种相关构象的复杂的胞嘧啶的情况下，振动估计也是准确的。这些结果对于未来对更复杂的系统（如核苷酸或碱基对）的研究是很有希望的。
