Effect of Solvation on Glycine Molecules: A Theoretical Study

[Image: see text] Ab initio calculations of HF+MP2 and DFT-B3LYP quality have been used in calculating the molecular geometries and properties of neutral and charged molecules of glycine in amino acid as well as zwitterionic forms. A traditional set of molecular descriptors has been enriched by the...

Descripción completa

Detalles Bibliográficos
Autores principales: Boča, Roman, Štofko, Juraj, Imrich, Richard
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10413822/
https://www.ncbi.nlm.nih.gov/pubmed/37576642
http://dx.doi.org/10.1021/acsomega.3c02972
_version_ 1785087212386254848
author Boča, Roman
Štofko, Juraj
Imrich, Richard
author_facet Boča, Roman
Štofko, Juraj
Imrich, Richard
author_sort Boča, Roman
collection PubMed
description [Image: see text] Ab initio calculations of HF+MP2 and DFT-B3LYP quality have been used in calculating the molecular geometries and properties of neutral and charged molecules of glycine in amino acid as well as zwitterionic forms. A traditional set of molecular descriptors has been enriched by the molecular chemical potential, expressed via the Mulliken electronegativity, and Pearson’s chemical hardness. In the global energy minimum, the complete vibrational analysis allowed evaluating the standard Gibbs energy and related thermodynamic quantities.
format Online
Article
Text
id pubmed-10413822
institution National Center for Biotechnology Information
language English
publishDate 2023
publisher American Chemical Society
record_format MEDLINE/PubMed
spelling pubmed-104138222023-08-11 Effect of Solvation on Glycine Molecules: A Theoretical Study Boča, Roman Štofko, Juraj Imrich, Richard ACS Omega [Image: see text] Ab initio calculations of HF+MP2 and DFT-B3LYP quality have been used in calculating the molecular geometries and properties of neutral and charged molecules of glycine in amino acid as well as zwitterionic forms. A traditional set of molecular descriptors has been enriched by the molecular chemical potential, expressed via the Mulliken electronegativity, and Pearson’s chemical hardness. In the global energy minimum, the complete vibrational analysis allowed evaluating the standard Gibbs energy and related thermodynamic quantities. American Chemical Society 2023-07-25 /pmc/articles/PMC10413822/ /pubmed/37576642 http://dx.doi.org/10.1021/acsomega.3c02972 Text en © 2023 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by-nc-nd/4.0/Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle Boča, Roman
Štofko, Juraj
Imrich, Richard
Effect of Solvation on Glycine Molecules: A Theoretical Study
title Effect of Solvation on Glycine Molecules: A Theoretical Study
title_full Effect of Solvation on Glycine Molecules: A Theoretical Study
title_fullStr Effect of Solvation on Glycine Molecules: A Theoretical Study
title_full_unstemmed Effect of Solvation on Glycine Molecules: A Theoretical Study
title_short Effect of Solvation on Glycine Molecules: A Theoretical Study
title_sort effect of solvation on glycine molecules: a theoretical study
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10413822/
https://www.ncbi.nlm.nih.gov/pubmed/37576642
http://dx.doi.org/10.1021/acsomega.3c02972
work_keys_str_mv AT bocaroman effectofsolvationonglycinemoleculesatheoreticalstudy
AT stofkojuraj effectofsolvationonglycinemoleculesatheoreticalstudy
AT imrichrichard effectofsolvationonglycinemoleculesatheoreticalstudy

Ejemplares similares