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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ftuabarcelonapb:oai:ddd.uab.cat:216910 2023-10-01T03:58:44+02:00 DFT Protocol for EPR prediction of paramagnetic Cu(II) complexes and application to protein binding sites Sciortino, Giuseppe Lubinu, Giuseppe Maréchal, Jean-Didier Garribba, Eugenio 2018 application/pdf https://ddd.uab.cat/record/216910 eng eng Magnetochemistry Vol. 4 (2018), p. 1-19 https://ddd.uab.cat/record/216910 urn:10.3390/magnetochemistry4040055 urn:oai:ddd.uab.cat:216910 urn:wos_id:000456240500014 urn:scopus_id:85069964538 urn:oai:egreta.uab.cat:publications/6b2593c6-379f-453f-9fab-e05bbee46b30 open access Aquest 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/ Copper EPR spectroscopy DFT methods Human serum albumin Prion protein Article 2018 ftuabarcelonapb 2023-09-05T23:51:13Z 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. Article in Journal/Newspaper Orca Universitat Autònoma de Barcelona: Dipòsit Digital de Documents de la UAB Magnetochemistry 4 4 55 |
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Open Polar |
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Universitat Autònoma de Barcelona: Dipòsit Digital de Documents de la UAB |
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ftuabarcelonapb |
language |
English |
topic |
Copper EPR spectroscopy DFT methods Human serum albumin Prion protein |
spellingShingle |
Copper EPR spectroscopy DFT methods Human serum albumin Prion protein Sciortino, Giuseppe Lubinu, Giuseppe Maréchal, Jean-Didier Garribba, Eugenio DFT Protocol for EPR prediction of paramagnetic Cu(II) complexes and application to protein binding sites |
topic_facet |
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. |
format |
Article in Journal/Newspaper |
author |
Sciortino, Giuseppe Lubinu, Giuseppe Maréchal, Jean-Didier Garribba, Eugenio |
author_facet |
Sciortino, Giuseppe Lubinu, Giuseppe Maréchal, Jean-Didier Garribba, Eugenio |
author_sort |
Sciortino, Giuseppe |
title |
DFT Protocol for EPR prediction of paramagnetic Cu(II) complexes and application to protein binding sites |
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 |
publishDate |
2018 |
url |
https://ddd.uab.cat/record/216910 |
genre |
Orca |
genre_facet |
Orca |
op_relation |
Magnetochemistry Vol. 4 (2018), p. 1-19 https://ddd.uab.cat/record/216910 urn:10.3390/magnetochemistry4040055 urn:oai:ddd.uab.cat:216910 urn:wos_id:000456240500014 urn:scopus_id:85069964538 urn:oai:egreta.uab.cat:publications/6b2593c6-379f-453f-9fab-e05bbee46b30 |
op_rights |
open access Aquest 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/ |
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Magnetochemistry |
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4 |
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