The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water

Autores
Caputo, Maria Cristina; Provasi, Patricio Federico; Sauer, Stephan P. A.
Año de publicación
2018
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We present the results of a computational study of the NMR properties of glycine in water solution at the level of density functional theory employing the B3LYP functional and the 6-31G(d,p) and pcSseg-2 basis sets, describing the solvent either via the PCM continuous solvation model or PCM with additional explicit water molecules hydrogen-bonded to the solute.
We observe that the solvent causes considerable changes in the predicted magnetic shieldings and that the results depend significantly on the number of solvent molecules included in the quantum mechanical treatment.
Fil: Caputo, Maria Cristina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
Fil: Provasi, Patricio Federico. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Fil: Sauer, Stephan P. A.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; Argentina
Materia
Chemical shift
PCM
pcSseg-2 basis sets
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/86364
Acceder
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network_name_str CONICET Digital (CONICET)
spelling The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in waterCaputo, Maria CristinaProvasi, Patricio FedericoSauer, Stephan P. A.Chemical shiftPCMpcSseg-2 basis setshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We present the results of a computational study of the NMR properties of glycine in water solution at the level of density functional theory employing the B3LYP functional and the 6-31G(d,p) and pcSseg-2 basis sets, describing the solvent either via the PCM continuous solvation model or PCM with additional explicit water molecules hydrogen-bonded to the solute.<br />We observe that the solvent causes considerable changes in the predicted magnetic shieldings and that the results depend significantly on the number of solvent molecules included in the quantum mechanical treatment.Fil: Caputo, Maria Cristina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; ArgentinaFil: Provasi, Patricio Federico. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; ArgentinaFil: Sauer, Stephan P. A.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; ArgentinaSpringer2018-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/86364Caputo, Maria Cristina; Provasi, Patricio Federico; Sauer, Stephan P. A.; The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water; Springer; Theoretical Chemistry Accounts; 137; 7; 6-2018; 88-961432-881XCONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://link.springer.com/10.1007/s00214-018-2261-9info:eu-repo/semantics/altIdentifier/doi/10.1007/s00214-018-2261-9info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:44:35Zoai:ri.conicet.gov.ar:11336/86364instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-10-15 14:44:35.418CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water
title The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water
spellingShingle The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water
Caputo, Maria Cristina
Chemical shift
PCM
pcSseg-2 basis sets
title_short The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water
title_full The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water
title_fullStr The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water
title_full_unstemmed The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water
title_sort The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water
dc.creator.none.fl_str_mv Caputo, Maria Cristina
Provasi, Patricio Federico
Sauer, Stephan P. A.
author Caputo, Maria Cristina
author_facet Caputo, Maria Cristina
Provasi, Patricio Federico
Sauer, Stephan P. A.
author_role author
author2 Provasi, Patricio Federico
Sauer, Stephan P. A.
author2_role author
author
dc.subject.none.fl_str_mv Chemical shift
PCM
pcSseg-2 basis sets
topic Chemical shift
PCM
pcSseg-2 basis sets
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We present the results of a computational study of the NMR properties of glycine in water solution at the level of density functional theory employing the B3LYP functional and the 6-31G(d,p) and pcSseg-2 basis sets, describing the solvent either via the PCM continuous solvation model or PCM with additional explicit water molecules hydrogen-bonded to the solute.<br />We observe that the solvent causes considerable changes in the predicted magnetic shieldings and that the results depend significantly on the number of solvent molecules included in the quantum mechanical treatment.
Fil: Caputo, Maria Cristina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
Fil: Provasi, Patricio Federico. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Fil: Sauer, Stephan P. A.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; Argentina
description We present the results of a computational study of the NMR properties of glycine in water solution at the level of density functional theory employing the B3LYP functional and the 6-31G(d,p) and pcSseg-2 basis sets, describing the solvent either via the PCM continuous solvation model or PCM with additional explicit water molecules hydrogen-bonded to the solute.<br />We observe that the solvent causes considerable changes in the predicted magnetic shieldings and that the results depend significantly on the number of solvent molecules included in the quantum mechanical treatment.
publishDate 2018
dc.date.none.fl_str_mv 2018-06
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/86364
Caputo, Maria Cristina; Provasi, Patricio Federico; Sauer, Stephan P. A.; The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water; Springer; Theoretical Chemistry Accounts; 137; 7; 6-2018; 88-96
1432-881X
CONICET Digital
CONICET
url http://hdl.handle.net/11336/86364
identifier_str_mv Caputo, Maria Cristina; Provasi, Patricio Federico; Sauer, Stephan P. A.; The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water; Springer; Theoretical Chemistry Accounts; 137; 7; 6-2018; 88-96
1432-881X
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://link.springer.com/10.1007/s00214-018-2261-9
info:eu-repo/semantics/altIdentifier/doi/10.1007/s00214-018-2261-9
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Springer
publisher.none.fl_str_mv Springer
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.22299

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