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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...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2023
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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. |
format | Online Article Text |
id | pubmed-9863398 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
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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