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

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 considera...

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Autores principales: Barone, Vincenzo, Di Grande, Silvia, Puzzarini, Cristina
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9863398/
https://www.ncbi.nlm.nih.gov/pubmed/36677970
http://dx.doi.org/10.3390/molecules28020913
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author Barone, Vincenzo
Di Grande, Silvia
Puzzarini, Cristina
author_facet Barone, Vincenzo
Di Grande, Silvia
Puzzarini, Cristina
author_sort Barone, Vincenzo
collection PubMed
description 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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spelling pubmed-98633982023-01-22 Toward Accurate yet Effective Computations of Rotational Spectroscopy Parameters for Biomolecule Building Blocks Barone, Vincenzo Di Grande, Silvia Puzzarini, Cristina Molecules Article 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. MDPI 2023-01-16 /pmc/articles/PMC9863398/ /pubmed/36677970 http://dx.doi.org/10.3390/molecules28020913 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Barone, Vincenzo
Di Grande, Silvia
Puzzarini, Cristina
Toward Accurate yet Effective Computations of Rotational Spectroscopy Parameters for Biomolecule Building Blocks
title Toward Accurate yet Effective Computations of Rotational Spectroscopy Parameters for Biomolecule Building Blocks
title_full Toward Accurate yet Effective Computations of Rotational Spectroscopy Parameters for Biomolecule Building Blocks
title_fullStr Toward Accurate yet Effective Computations of Rotational Spectroscopy Parameters for Biomolecule Building Blocks
title_full_unstemmed Toward Accurate yet Effective Computations of Rotational Spectroscopy Parameters for Biomolecule Building Blocks
title_short Toward Accurate yet Effective Computations of Rotational Spectroscopy Parameters for Biomolecule Building Blocks
title_sort toward accurate yet effective computations of rotational spectroscopy parameters for biomolecule building blocks
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9863398/
https://www.ncbi.nlm.nih.gov/pubmed/36677970
http://dx.doi.org/10.3390/molecules28020913
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