DFT Protocol for EPR prediction of paramagnetic Cu(II) complexes and application to protein binding sites

With the aim to provide a general protocol to interpret electron paramagnetic resonance (EPR) spectra of paramagnetic copper(II) coordination compounds, density functional theory (DFT) calculations of spin Hamiltonian parameters g and A for fourteen Cu(II) complexes with different charges, donor set...

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Autores: Sciortino, Giuseppe|||0000-0001-9657-1788, Lubinu, Giuseppe|||0000-0002-9526-7749, Maréchal, Jean-Didier|||0000-0002-8344-9043, Garribba, Eugenio|||0000-0002-7229-5966
Tipo de recurso: artículo
Fecha de publicación:2018
País:España
Institución:Universitat Autònoma de Barcelona
Repositorio:Dipòsit Digital de Documents de la UAB
Idioma:inglés
OAI Identifier:oai:ddd.uab.cat:216910
Acceso en línea:https://ddd.uab.cat/record/216910
https://dx.doi.org/urn:doi:10.3390/magnetochemistry4040055
Access Level:acceso abierto
Palabra clave:Copper
EPR spectroscopy
DFT methods
Human serum albumin
Prion protein
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spelling DFT Protocol for EPR prediction of paramagnetic Cu(II) complexes and application to protein binding sitesSciortino, Giuseppe|||0000-0001-9657-1788Lubinu, Giuseppe|||0000-0002-9526-7749Maréchal, Jean-Didier|||0000-0002-8344-9043Garribba, Eugenio|||0000-0002-7229-5966CopperEPR spectroscopyDFT methodsHuman serum albuminPrion proteinWith the aim to provide a general protocol to interpret electron paramagnetic resonance (EPR) spectra of paramagnetic copper(II) coordination compounds, density functional theory (DFT) calculations of spin Hamiltonian parameters g and A for fourteen Cu(II) complexes with different charges, donor sets, and geometry were carried out using ORCA software. The performance of eleven functionals was tested, and on the basis of the mean absolute percent deviation (MAPD) and standard deviation (SD), the ranking of the functionals for Az is: B3LYP > B3PW91 ~ B3P86 > PBE0 > CAM-B3LYP > TPSSh > BH and HLYP > B2PLYP > MPW1PW91 > ω-B97x-D » M06; and for gz is: PBE0 > BH and HLYP > B2PLYP > ω-B97x-D > B3PW91~B3LYP~B3P86 > CAM-B3LYP > TPSSh~MPW1PW91 » M06. With B3LYP the MAPD with respect to A exp tl z is 8.6% with a SD of 4.2%, while with PBE0 the MAPD with respect to g exp tl z is 2.9% with a SD of 1.1%. The results of the validation confirm the fundamental role of the second order spin-orbit contribution to Az. The computational procedure was applied to predict the values of gz and Az of the adducts formed by Cu(II) with albumin and two fragments of prion protein, 106-126 and 180-193. 22018-01-0120182018-01-01Articlehttp://purl.org/coar/resource_type/c_6501VoRhttp://purl.org/coar/version/c_970fb48d4fbd8a85info:eu-repo/semantics/articleapplication/pdfhttps://ddd.uab.cat/record/216910https://dx.doi.org/urn:doi:10.3390/magnetochemistry4040055reponame:Dipòsit Digital de Documents de la UABinstname:Universitat Autònoma de BarcelonaInglésengopen accesshttp://purl.org/coar/access_right/c_abf2Aquest document està subjecte a una llicència d'ús Creative Commons. Es permet la reproducció total o parcial, la distribució, la comunicació pública de l'obra i la creació d'obres derivades, fins i tot amb finalitats comercials, sempre i quan es reconegui l'autoria de l'obra original.https://creativecommons.org/licenses/by/4.0/info:eu-repo/semantics/openAccessoai:ddd.uab.cat:2169102026-06-06T12:50:31Z
dc.title.none.fl_str_mv DFT Protocol for EPR prediction of paramagnetic Cu(II) complexes and application to protein binding sites
title DFT Protocol for EPR prediction of paramagnetic Cu(II) complexes and application to protein binding sites
spellingShingle DFT Protocol for EPR prediction of paramagnetic Cu(II) complexes and application to protein binding sites
Sciortino, Giuseppe|||0000-0001-9657-1788
Copper
EPR spectroscopy
DFT methods
Human serum albumin
Prion protein
title_short DFT Protocol for EPR prediction of paramagnetic Cu(II) complexes and application to protein binding sites
title_full DFT Protocol for EPR prediction of paramagnetic Cu(II) complexes and application to protein binding sites
title_fullStr DFT Protocol for EPR prediction of paramagnetic Cu(II) complexes and application to protein binding sites
title_full_unstemmed DFT Protocol for EPR prediction of paramagnetic Cu(II) complexes and application to protein binding sites
title_sort DFT Protocol for EPR prediction of paramagnetic Cu(II) complexes and application to protein binding sites
dc.creator.none.fl_str_mv Sciortino, Giuseppe|||0000-0001-9657-1788
Lubinu, Giuseppe|||0000-0002-9526-7749
Maréchal, Jean-Didier|||0000-0002-8344-9043
Garribba, Eugenio|||0000-0002-7229-5966
author Sciortino, Giuseppe|||0000-0001-9657-1788
author_facet Sciortino, Giuseppe|||0000-0001-9657-1788
Lubinu, Giuseppe|||0000-0002-9526-7749
Maréchal, Jean-Didier|||0000-0002-8344-9043
Garribba, Eugenio|||0000-0002-7229-5966
author_role author
author2 Lubinu, Giuseppe|||0000-0002-9526-7749
Maréchal, Jean-Didier|||0000-0002-8344-9043
Garribba, Eugenio|||0000-0002-7229-5966
author2_role author
author
author
dc.subject.none.fl_str_mv Copper
EPR spectroscopy
DFT methods
Human serum albumin
Prion protein
topic Copper
EPR spectroscopy
DFT methods
Human serum albumin
Prion protein
description With the aim to provide a general protocol to interpret electron paramagnetic resonance (EPR) spectra of paramagnetic copper(II) coordination compounds, density functional theory (DFT) calculations of spin Hamiltonian parameters g and A for fourteen Cu(II) complexes with different charges, donor sets, and geometry were carried out using ORCA software. The performance of eleven functionals was tested, and on the basis of the mean absolute percent deviation (MAPD) and standard deviation (SD), the ranking of the functionals for Az is: B3LYP > B3PW91 ~ B3P86 > PBE0 > CAM-B3LYP > TPSSh > BH and HLYP > B2PLYP > MPW1PW91 > ω-B97x-D » M06; and for gz is: PBE0 > BH and HLYP > B2PLYP > ω-B97x-D > B3PW91~B3LYP~B3P86 > CAM-B3LYP > TPSSh~MPW1PW91 » M06. With B3LYP the MAPD with respect to A exp tl z is 8.6% with a SD of 4.2%, while with PBE0 the MAPD with respect to g exp tl z is 2.9% with a SD of 1.1%. The results of the validation confirm the fundamental role of the second order spin-orbit contribution to Az. The computational procedure was applied to predict the values of gz and Az of the adducts formed by Cu(II) with albumin and two fragments of prion protein, 106-126 and 180-193.
publishDate 2018
dc.date.none.fl_str_mv 2
2018-01-01
2018
2018-01-01
dc.type.none.fl_str_mv Article
http://purl.org/coar/resource_type/c_6501
VoR
http://purl.org/coar/version/c_970fb48d4fbd8a85
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv https://ddd.uab.cat/record/216910
https://dx.doi.org/urn:doi:10.3390/magnetochemistry4040055
url https://ddd.uab.cat/record/216910
https://dx.doi.org/urn:doi:10.3390/magnetochemistry4040055
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
https://creativecommons.org/licenses/by/4.0/
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
https://creativecommons.org/licenses/by/4.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:Dipòsit Digital de Documents de la UAB
instname:Universitat Autònoma de Barcelona
instname_str Universitat Autònoma de Barcelona
reponame_str Dipòsit Digital de Documents de la UAB
collection Dipòsit Digital de Documents de la UAB
repository.name.fl_str_mv
repository.mail.fl_str_mv
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