Title: Toward Accurate yet Effective Computations of Rotational Spectroscopy Parameters for Biomolecule Building Blocks

Authors: Vincenzo Barone, Silvia Di Grande, Cristina Puzzarini

DOI: https://doi.org/10.3390/molecules28020913


Date: 01/16/2023

Working Group: WG1 – WG5

Grant Period: GP1

Grant Period Goal (number): GPG2 – GPG6

Covered deliverables from the MoU (number): 3 – 14

Countries involved: Italy

Number of female/young/ITC coauthors: 2

Abstract: 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.


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