Scuola Normale Superiore, Piazza dei Cavalieri 7, I-50126 Pisa, Italy.
Scuola Superiore Meridionale, Largo San Marcellino 10, I-80138 Napoli, Italy.
Molecules. 2023 Jan 16;28(2):913. doi: 10.3390/molecules28020913.
The interplay of high-resolution rotational spectroscopy and quantum-chemical computations plays an invaluable role in the investigation of biomolecule building blocks in the gas phase. However, quantum-chemical methods suffer from unfavorable scaling with the dimension of the system under consideration. While a complete characterization of flexible systems requires an elaborate multi-step strategy, in this work, we demonstrate that the accuracy obtained by quantum-chemical composite approaches in the prediction of rotational spectroscopy parameters can be approached by a model based on density functional theory. Glycine and serine are employed to demonstrate that, despite its limited cost, such a model is able to predict rotational constants with an accuracy of 0.3% or better, thus paving the way toward the accurate characterization of larger flexible building blocks of biomolecules.
在气相中研究生物分子砌块时，高分辨率旋转光谱学和量子化学计算的相互作用发挥了非常宝贵的作用。然而，量子化学方法在考虑的系统维度上存在不利的缩放。虽然完整地描述柔性系统需要精心设计的多步骤策略，但在这项工作中，我们证明了量子化学组合方法在预测旋转光谱参数方面的准确性可以通过基于密度泛函理论的模型来实现。甘氨酸和丝氨酸被用来证明，尽管成本有限，但这种模型能够以 0.3%或更高的精度预测旋转常数，从而为更准确地描述生物分子的较大柔性砌块铺平了道路。
