6646b9fc1a7455913fc643ed9694bf00 magneto_a2018v4p55.pdf 727ae87889ec0e6480f0d0aee6701358b156b8b5 magneto_a2018v4p55.pdf a99d1f2159dd784dc383478dfcd72d022644b355edd10df1e0011ab18396d016 magneto_a2018v4p55.pdf Title: DFT Protocol for EPR Prediction of Paramagnetic Cu(II) Complexes and Application to Protein Binding Sites Subject: 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 > -B97x-D >> M06; and for gz is: PBE0 > BH and HLYP > B2PLYP > -B97x-D > B3PW91~B3LYP~B3P86 > CAM-B3LYP > TPSSh~MPW1PW91 >> M06. With B3LYP the MAPD with respect to Azexptl is 8.6% with a SD of 4.2%, while with PBE0 the MAPD with respect to gzexptl 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. Keywords: copper; EPR spectroscopy; DFT methods; human serum albumin; prion protein Author: Giuseppe Sciortino, Giuseppe Lubinu, Jean-Didier Maréchal and Eugenio Garribba Creator: LaTeX with hyperref package Producer: pdfTeX-1.40.18 CreationDate: Mon Dec 3 10:23:21 2018 CET ModDate: Mon Dec 3 10:23:21 2018 CET Tagged: no UserProperties: no Suspects: no Form: none JavaScript: no Pages: 19 Encrypted: no Page size: 595.276 x 841.89 pts (A4) Page rot: 0 File size: 2558573 bytes Optimized: no PDF version: 1.5 name type encoding emb sub uni object ID ------------------------------------ ----------------- ---------------- --- --- --- --------- ADXHWD+URWPalladioL-Ital Type 1 Custom yes yes no 97 0 UROTTE+URWPalladioL-Bold Type 1 Custom yes yes no 98 0 BTFGED+VnURWPalladioL-Bold Type 1 Custom yes yes no 99 0 WWMFZY+URWPalladioL-Roma Type 1 Custom yes yes no 100 0 KQBBIJ+VnURWPalladioL Type 1 Custom yes yes no 101 0 DTUKMJ+EURM10 Type 1 Builtin yes yes no 102 0 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WinAnsi yes yes no 478 0 KNFKLC+PalatinoLinotype TrueType WinAnsi yes yes no 479 0 KNFKOC+PalatinoLinotype,Italic CID TrueType Identity-H yes yes yes 480 0 KNFKOD+PalatinoLinotype,Italic TrueType WinAnsi yes yes no 481 0 KNFKOF+PalatinoLinotype,Bold TrueType WinAnsi yes yes no 482 0 KNFLDF+TimesNewRoman TrueType WinAnsi yes yes no 483 0 KNFKKB+PalatinoLinotype CID TrueType Identity-H yes yes yes 544 0 KNFLEG+TimesNewRoman,Italic TrueType WinAnsi yes yes no 545 0 KNFKLC+PalatinoLinotype TrueType WinAnsi yes yes no 546 0 KNFKOC+PalatinoLinotype,Italic CID TrueType Identity-H yes yes yes 547 0 KNFKOD+PalatinoLinotype,Italic TrueType WinAnsi yes yes no 548 0 KNFKOF+PalatinoLinotype,Bold TrueType WinAnsi yes yes no 549 0 KNFLDF+TimesNewRoman TrueType WinAnsi yes yes no 550 0 KNFKKB+PalatinoLinotype CID TrueType Identity-H yes yes yes 603 0 KNFLEG+TimesNewRoman,Italic TrueType WinAnsi yes yes no 604 0 KNFKLC+PalatinoLinotype TrueType WinAnsi yes yes no 605 0 KNFKOC+PalatinoLinotype,Italic CID TrueType Identity-H yes yes yes 606 0 KNFKOD+PalatinoLinotype,Italic TrueType WinAnsi yes yes no 607 0 KNFKOF+PalatinoLinotype,Bold TrueType WinAnsi yes yes no 608 0 KNFLDF+TimesNewRoman TrueType WinAnsi yes yes no 609 0 KNFKKB+PalatinoLinotype CID TrueType Identity-H yes yes yes 684 0 KNFLEG+TimesNewRoman,Italic TrueType WinAnsi yes yes no 685 0 KNFKLC+PalatinoLinotype TrueType WinAnsi yes yes no 686 0 KNFKOC+PalatinoLinotype,Italic CID TrueType Identity-H yes yes yes 687 0 KNFKOD+PalatinoLinotype,Italic TrueType WinAnsi yes yes no 688 0 KNFKOF+PalatinoLinotype,Bold TrueType WinAnsi yes yes no 689 0 KNFLDF+TimesNewRoman TrueType WinAnsi yes yes no 690 0 Jhove (Rel. 1.22.1, 2019-04-17) Date: 2020-01-21 05:38:32 CET RepresentationInformation: magneto_a2018v4p55.pdf ReportingModule: PDF-hul, Rel. 1.12.1 (2019-04-17) LastModified: 2020-01-20 12:04:30 CET Size: 2558573 Format: PDF Version: 1.5 Status: Well-Formed and valid SignatureMatches: PDF-hul MIMEtype: application/pdf PDFMetadata: Objects: 0 FreeObjects: 10 IncrementalUpdates: 0 DocumentCatalog: ViewerPreferences: HideToolbar: false HideMenubar: false HideWindowUI: false FitWindow: true CenterWindow: false DisplayDocTitle: false NonFullScreenPageMode: UseNone Direction: L2R ViewArea: CropBox ViewClip: CropBox PrintArea: CropBox PageClip: CropBox PageLayout: SinglePage PageMode: UseNone Outlines: Item: Title: ぉのぴひはつふっぴどはのぜ〴〩਼㰠⽓ 䝯呯 䐠⡳散瑩潮⸲ Item: Title: げづびふぬぴびぜ〴ぜ〰ちのつぜ〴ぜ〰いどびっふびびどはのぜ〴〩਼㰠⽓ 䝯呯 䐠⡳畢獥捴楯渮㈮ㄩ‾㸊⡜㌷㙜㌷㝜〰ぇづはねづぴひべぜ〴ぜ〰くばぴどねどぺちぴどはのぜ〴〩਼㰠⽓ 䝯呯 䐠⡳畢獥捴楯渮㈮㈩‾㸊⡜㌷㙜㌷㝜〰ぐひづつどっぴどはのぜ〴ぜ〰ぁっっふひちっべぜ〴ぜ〰はてぜ〴ぜ〰ぴとづぜ〴ぜ〰きづぴとはつびぜ〴〩਼㰠⽓ 䝯呯 䐠⡳畢獥捴楯渮㈮㌩‾㸊⡜㌷㙜㌷㝜〰ぐひづつどっぴどはのぜ〴ぜ〰はてぜ〴ぜ〰ぁぺぜ〴〩਼㰠⽓ 䝯呯 䐠⡳畢獥捴楯渮㈮㐩‾㸊⡜㌷㙜㌷㝜〰ぐひづつどっぴどはのぜ〴ぜ〰はてぜ〴ぜ〰でぺぜ〴〩਼㰠⽓ 䝯呯 䐠⡳畢獥捴楯渮㈮㔩‾㸊⡜㌷㙜㌷㝜〰ぅててづっぴぜ〴ぜ〰はてぜ〴ぜ〰ぴとづぜ〴ぜ〰ぇづはねづぴひべぜ〴ぜ〰くばぴどねどぺちぴどはのぜ〴ぜ〰はのぜ〴ぜ〰ぴとづぜ〴ぜ〰ぐひづつどっぴどはのぜ〴ぜ〰はてぜ〴ぜ〰ぁぺぜ〴〩਼㰠⽓ 䝯呯 䐠⡳畢獥捴楯渮㈮㘩‾㸊⡜㌷㙜㌷㝜〰ぁばばぬどっちぴどはのぜ〴ぜ〰ぴはぜ〴ぜ〰ぴとづぜ〴ぜ〰ぉのぴづひちっぴどはのぜ〴ぜ〰はてぜ〴ぜ〰ぃふぜ〵ぜ〰ぉぉぜ〵ㅜ〰ぜ〴ぜ〰ぷどぴとぜ〴ぜ〰えふねちのぜ〴ぜ〰こづひふねぜ〴ぜ〰ぁぬぢふねどのぜ〴ぜ〰ちのつぜ〴ぜ〰ぐひどはのぜ〴ぜ〰ぐひはぴづどのぜ〴〩਼㰠⽓ 䝯呯 䐠⡳散瑩潮⸳ Children: Item: Title: ぇづはねづぴひべぜ〴ぜ〰くばぴどねどぺちぴどはのぜ〴〩਼㰠⽓ 䝯呯 䐠⡳畢獥捴楯渮㈮㈩‾㸊⡜㌷㙜㌷㝜〰ぐひづつどっぴどはのぜ〴ぜ〰ぁっっふひちっべぜ〴ぜ〰はてぜ〴ぜ〰ぴとづぜ〴ぜ〰きづぴとはつびぜ〴〩਼㰠⽓ 䝯呯 䐠⡳畢獥捴楯渮㈮㌩‾㸊⡜㌷㙜㌷㝜〰ぐひづつどっぴどはのぜ〴ぜ〰はてぜ〴ぜ〰ぁぺぜ〴〩਼㰠⽓ 䝯呯 䐠⡳畢獥捴楯渮㈮㐩‾㸊⡜㌷㙜㌷㝜〰ぐひづつどっぴどはのぜ〴ぜ〰はてぜ〴ぜ〰でぺぜ〴〩਼㰠⽓ 䝯呯 䐠⡳畢獥捴楯渮㈮㔩‾㸊⡜㌷㙜㌷㝜〰ぅててづっぴぜ〴ぜ〰はてぜ〴ぜ〰ぴとづぜ〴ぜ〰ぇづはねづぴひべぜ〴ぜ〰くばぴどねどぺちぴどはのぜ〴ぜ〰はのぜ〴ぜ〰ぴとづぜ〴ぜ〰ぐひづつどっぴどはのぜ〴ぜ〰はてぜ〴ぜ〰ぁぺぜ〴〩਼㰠⽓ 䝯呯 䐠⡳畢獥捴楯渮㈮㘩‾㸊⡜㌷㙜㌷㝜〰ぁばばぬどっちぴどはのぜ〴ぜ〰ぴはぜ〴ぜ〰ぴとづぜ〴ぜ〰ぉのぴづひちっぴどはのぜ〴ぜ〰はてぜ〴ぜ〰ぃふぜ〵ぜ〰ぉぉぜ〵ㅜ〰ぜ〴ぜ〰ぷどぴとぜ〴ぜ〰えふねちのぜ〴ぜ〰こづひふねぜ〴ぜ〰ぁぬぢふねどのぜ〴ぜ〰ちのつぜ〴ぜ〰ぐひどはのぜ〴ぜ〰ぐひはぴづどのぜ〴〩਼㰠⽓ 䝯呯 䐠⡳散瑩潮⸳ Item: Title: ぐひづつどっぴどはのぜ〴ぜ〰ぁっっふひちっべぜ〴ぜ〰はてぜ〴ぜ〰ぴとづぜ〴ぜ〰きづぴとはつびぜ〴〩਼㰠⽓ 䝯呯 䐠⡳畢獥捴楯渮㈮㌩‾㸊⡜㌷㙜㌷㝜〰ぐひづつどっぴどはのぜ〴ぜ〰はてぜ〴ぜ〰ぁぺぜ〴〩਼㰠⽓ 䝯呯 䐠⡳畢獥捴楯渮㈮㐩‾㸊⡜㌷㙜㌷㝜〰ぐひづつどっぴどはのぜ〴ぜ〰はてぜ〴ぜ〰でぺぜ〴〩਼㰠⽓ 䝯呯 䐠⡳畢獥捴楯渮㈮㔩‾㸊⡜㌷㙜㌷㝜〰ぅててづっぴぜ〴ぜ〰はてぜ〴ぜ〰ぴとづぜ〴ぜ〰ぇづはねづぴひべぜ〴ぜ〰くばぴどねどぺちぴどはのぜ〴ぜ〰はのぜ〴ぜ〰ぴとづぜ〴ぜ〰ぐひづつどっぴどはのぜ〴ぜ〰はてぜ〴ぜ〰ぁぺぜ〴〩਼㰠⽓ 䝯呯 䐠⡳畢獥捴楯渮㈮㘩‾㸊⡜㌷㙜㌷㝜〰ぁばばぬどっちぴどはのぜ〴ぜ〰ぴはぜ〴ぜ〰ぴとづぜ〴ぜ〰ぉのぴづひちっぴどはのぜ〴ぜ〰はてぜ〴ぜ〰ぃふぜ〵ぜ〰ぉぉぜ〵ㅜ〰ぜ〴ぜ〰ぷどぴとぜ〴ぜ〰えふねちのぜ〴ぜ〰こづひふねぜ〴ぜ〰ぁぬぢふねどのぜ〴ぜ〰ちのつぜ〴ぜ〰ぐひどはのぜ〴ぜ〰ぐひはぴづどのぜ〴〩਼㰠⽓ 䝯呯 䐠⡳散瑩潮⸳ Item: Title: ぐひづつどっぴどはのぜ〴ぜ〰はてぜ〴ぜ〰ぁぺぜ〴〩਼㰠⽓ 䝯呯 䐠⡳畢獥捴楯渮㈮㐩‾㸊⡜㌷㙜㌷㝜〰ぐひづつどっぴどはのぜ〴ぜ〰はてぜ〴ぜ〰でぺぜ〴〩਼㰠⽓ 䝯呯 䐠⡳畢獥捴楯渮㈮㔩‾㸊⡜㌷㙜㌷㝜〰ぅててづっぴぜ〴ぜ〰はてぜ〴ぜ〰ぴとづぜ〴ぜ〰ぇづはねづぴひべぜ〴ぜ〰くばぴどねどぺちぴどはのぜ〴ぜ〰はのぜ〴ぜ〰ぴとづぜ〴ぜ〰ぐひづつどっぴどはのぜ〴ぜ〰はてぜ〴ぜ〰ぁぺぜ〴〩਼㰠⽓ 䝯呯 䐠⡳畢獥捴楯渮㈮㘩‾㸊⡜㌷㙜㌷㝜〰ぁばばぬどっちぴどはのぜ〴ぜ〰ぴはぜ〴ぜ〰ぴとづぜ〴ぜ〰ぉのぴづひちっぴどはのぜ〴ぜ〰はてぜ〴ぜ〰ぃふぜ〵ぜ〰ぉぉぜ〵ㅜ〰ぜ〴ぜ〰ぷどぴとぜ〴ぜ〰えふねちのぜ〴ぜ〰こづひふねぜ〴ぜ〰ぁぬぢふねどのぜ〴ぜ〰ちのつぜ〴ぜ〰ぐひどはのぜ〴ぜ〰ぐひはぴづどのぜ〴〩਼㰠⽓ 䝯呯 䐠⡳散瑩潮⸳ Item: Title: ぐひづつどっぴどはのぜ〴ぜ〰はてぜ〴ぜ〰でぺぜ〴〩਼㰠⽓ 䝯呯 䐠⡳畢獥捴楯渮㈮㔩‾㸊⡜㌷㙜㌷㝜〰ぅててづっぴぜ〴ぜ〰はてぜ〴ぜ〰ぴとづぜ〴ぜ〰ぇづはねづぴひべぜ〴ぜ〰くばぴどねどぺちぴどはのぜ〴ぜ〰はのぜ〴ぜ〰ぴとづぜ〴ぜ〰ぐひづつどっぴどはのぜ〴ぜ〰はてぜ〴ぜ〰ぁぺぜ〴〩਼㰠⽓ 䝯呯 䐠⡳畢獥捴楯渮㈮㘩‾㸊⡜㌷㙜㌷㝜〰ぁばばぬどっちぴどはのぜ〴ぜ〰ぴはぜ〴ぜ〰ぴとづぜ〴ぜ〰ぉのぴづひちっぴどはのぜ〴ぜ〰はてぜ〴ぜ〰ぃふぜ〵ぜ〰ぉぉぜ〵ㅜ〰ぜ〴ぜ〰ぷどぴとぜ〴ぜ〰えふねちのぜ〴ぜ〰こづひふねぜ〴ぜ〰ぁぬぢふねどのぜ〴ぜ〰ちのつぜ〴ぜ〰ぐひどはのぜ〴ぜ〰ぐひはぴづどのぜ〴〩਼㰠⽓ 䝯呯 䐠⡳散瑩潮⸳ Item: Title: ぅててづっぴぜ〴ぜ〰はてぜ〴ぜ〰ぴとづぜ〴ぜ〰ぇづはねづぴひべぜ〴ぜ〰くばぴどねどぺちぴどはのぜ〴ぜ〰はのぜ〴ぜ〰ぴとづぜ〴ぜ〰ぐひづつどっぴどはのぜ〴ぜ〰はてぜ〴ぜ〰ぁぺぜ〴〩਼㰠⽓ 䝯呯 䐠⡳畢獥捴楯渮㈮㘩‾㸊⡜㌷㙜㌷㝜〰ぁばばぬどっちぴどはのぜ〴ぜ〰ぴはぜ〴ぜ〰ぴとづぜ〴ぜ〰ぉのぴづひちっぴどはのぜ〴ぜ〰はてぜ〴ぜ〰ぃふぜ〵ぜ〰ぉぉぜ〵ㅜ〰ぜ〴ぜ〰ぷどぴとぜ〴ぜ〰えふねちのぜ〴ぜ〰こづひふねぜ〴ぜ〰ぁぬぢふねどのぜ〴ぜ〰ちのつぜ〴ぜ〰ぐひどはのぜ〴ぜ〰ぐひはぴづどのぜ〴〩਼㰠⽓ 䝯呯 䐠⡳散瑩潮⸳ Item: Title: ぁばばぬどっちぴどはのぜ〴ぜ〰ぴはぜ〴ぜ〰ぴとづぜ〴ぜ〰ぉのぴづひちっぴどはのぜ〴ぜ〰はてぜ〴ぜ〰ぃふぜ〵ぜ〰ぉぉぜ〵ㅜ〰ぜ〴ぜ〰ぷどぴとぜ〴ぜ〰えふねちのぜ〴ぜ〰こづひふねぜ〴ぜ〰ぁぬぢふねどのぜ〴ぜ〰ちのつぜ〴ぜ〰ぐひどはのぜ〴ぜ〰ぐひはぴづどのぜ〴〩਼㰠⽓ 䝯呯 䐠⡳散瑩潮⸳ Item: Title: きちぴづひどちぬびぜ〴ぜ〰ちのつぜ〴ぜ〰きづぴとはつびぜ〴〩਼㰠⽓ 䝯呯 䐠⡳畢獥捴楯渮㌮ㄩ‾㸊⡜㌷㙜㌷㝜〰ぃはねばふぴちぴどはのちぬぜ〴ぜ〰いづぴちどぬびぜ〴〩਼㰠⽓ 䝯呯 䐠⡳畢獥捴楯渮㌮㈩‾㸊⡜㌷㙜㌷㝜〰ごとづはひべぜ〴ぜ〰あちっにでひはふのつぜ〴〩਼㰠⽓ 䝯呯 䐠⡳畢獥捴楯渮㌮㌩‾㸊⡜㌷㙜㌷㝜〰ぅへばづひどねづのぴちぬぜ〴ぜ〰ぅぐげぜ〴ぜ〰こばづっぴひちぜ〴〩਼㰠⽓ 䝯呯 䐠⡳畢獥捴楯渮㌮㐩‾㸊⡜㌷㙜㌷㝜〰ぃとづねどっちぬびぜ〴〩਼㰠⽓ 䝯呯 䐠⡳散瑩潮⸴ Children: Item: Title: ぃはねばふぴちぴどはのちぬぜ〴ぜ〰いづぴちどぬびぜ〴〩਼㰠⽓ 䝯呯 䐠⡳畢獥捴楯渮㌮㈩‾㸊⡜㌷㙜㌷㝜〰ごとづはひべぜ〴ぜ〰あちっにでひはふのつぜ〴〩਼㰠⽓ 䝯呯 䐠⡳畢獥捴楯渮㌮㌩‾㸊⡜㌷㙜㌷㝜〰ぅへばづひどねづのぴちぬぜ〴ぜ〰ぅぐげぜ〴ぜ〰こばづっぴひちぜ〴〩਼㰠⽓ 䝯呯 䐠⡳畢獥捴楯渮㌮㐩‾㸊⡜㌷㙜㌷㝜〰ぃとづねどっちぬびぜ〴〩਼㰠⽓ 䝯呯 䐠⡳散瑩潮⸴ Item: Title: ごとづはひべぜ〴ぜ〰あちっにでひはふのつぜ〴〩਼㰠⽓ 䝯呯 䐠⡳畢獥捴楯渮㌮㌩‾㸊⡜㌷㙜㌷㝜〰ぅへばづひどねづのぴちぬぜ〴ぜ〰ぅぐげぜ〴ぜ〰こばづっぴひちぜ〴〩਼㰠⽓ 䝯呯 䐠⡳畢獥捴楯渮㌮㐩‾㸊⡜㌷㙜㌷㝜〰ぃとづねどっちぬびぜ〴〩਼㰠⽓ 䝯呯 䐠⡳散瑩潮⸴ Item: Title: ぅへばづひどねづのぴちぬぜ〴ぜ〰ぅぐげぜ〴ぜ〰こばづっぴひちぜ〴〩਼㰠⽓ 䝯呯 䐠⡳畢獥捴楯渮㌮㐩‾㸊⡜㌷㙜㌷㝜〰ぃとづねどっちぬびぜ〴〩਼㰠⽓ 䝯呯 䐠⡳散瑩潮⸴ Item: Title: ぃとづねどっちぬびぜ〴〩਼㰠⽓ 䝯呯 䐠⡳散瑩潮⸴ Item: Title: ぃはのっぬふびどはのびぜ〴〩਼㰠⽓ 䝯呯 䐠⡳散瑩潮⸴ Item: Title: げづてづひづのっづび Filters: FilterPipeline: FlateDecode Fonts: Type1: Font: 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