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| Description
| - The calculated intermolecular and intramolecular indirect NMR spin-spin coupling constants and NMR shifts were used for the discrimination between the inner-shell and the outer-shell binding motif of hydrated divalent cations Mg2+ or Zn2+ with a guanine base. The intermolecular coupling constants (1)J(X, O6) and (1)J(X, N7) (X = Mg2+, Zn2+) can be unambiguously assigned to the specific inner-shell binding motif of the hydrated cation either with oxygen O6 or with nitrogen N7 of guanine. The calculated coupling constants (1)J(Mg, O6) and (1)J(Zn, O6) were 6.2 and -17.5 Hz, respectively, for the inner-shell complex of cation directly interacting with oxygen O6 of guanine. For the inner-shell coordination of the cation at nitrogen N7 the calculated coupling constants (1)J(Mg,N7) and (1)J(Zn,N7) were 5.6 and -36.5 Hz, respectively. When the binding of the cation is water-mediated, the coupling constant is zero. To obtain reliable shifts in NMR parameters, hydrated guanine was utilized.
- The calculated intermolecular and intramolecular indirect NMR spin-spin coupling constants and NMR shifts were used for the discrimination between the inner-shell and the outer-shell binding motif of hydrated divalent cations Mg2+ or Zn2+ with a guanine base. The intermolecular coupling constants (1)J(X, O6) and (1)J(X, N7) (X = Mg2+, Zn2+) can be unambiguously assigned to the specific inner-shell binding motif of the hydrated cation either with oxygen O6 or with nitrogen N7 of guanine. The calculated coupling constants (1)J(Mg, O6) and (1)J(Zn, O6) were 6.2 and -17.5 Hz, respectively, for the inner-shell complex of cation directly interacting with oxygen O6 of guanine. For the inner-shell coordination of the cation at nitrogen N7 the calculated coupling constants (1)J(Mg,N7) and (1)J(Zn,N7) were 5.6 and -36.5 Hz, respectively. When the binding of the cation is water-mediated, the coupling constant is zero. To obtain reliable shifts in NMR parameters, hydrated guanine was utilized. (en)
- Vypočítané intermolekulární a intramolekulární nepřímé NMR spin-spin interakční konstanty a NMR posuny byly použity pro rozlišení motivu vazby pomocí vnitřní a vnější elektronové slupky hydratovaných dvojmocných kationů Mg2+ a Zn2+ s guaninovou bází. Intermolekulární interakční konstanty (1) J (X, O6) a (1) J (X, N7) (X=Mg2+, Zn2+) mohou být jednoznačně přiřazeny specifickému motivu vazby kationu vnitřní slupkou hydratovaného buďto s kyslíkem O6 nebo s dusíkem N7 guaninu. Vypočítané interakční konstanty (1) J (Mg,O6) a (1) J (Zn,O6) byly 6,2 a -17,5 Hz pro komplex vnitřní slupky kationtu přímo interagujícího s kyslíkem O6 guaninu. Pro koordinaci kationtu vnitřní slupkou k dusíku N7 měly vypočítané interakční konstanty (1) J (Mg,N7) a (1) J (Zn,N7) hodnotu 5,6 a -36,5 Hz. Pro vazbu kationtu zprostředkovanou vodou je interakční konstanta nula. K získání spolehlivých posunů NMR parametrů bylo použito hydratovaného guaninu. (cs)
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| Title
| - Theoretical Calculation of the NMR Spin-Spin Coupling Constants and the NMR Shifts Allow Distinguishability between the Specific Direct and the Water-Mediated Binding of a Divalent Metal Cation to Guanine
- Teoretický výpočet NMR spin-spin interakčních konstant a NMR posunů dovoluje rozlišit mezi specificky přímou a vodou zprostředkovanou vazbou dvojmocného kovového kationtu ke guaninu (cs)
- Theoretical Calculation of the NMR Spin-Spin Coupling Constants and the NMR Shifts Allow Distinguishability between the Specific Direct and the Water-Mediated Binding of a Divalent Metal Cation to Guanine (en)
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| skos:prefLabel
| - Theoretical Calculation of the NMR Spin-Spin Coupling Constants and the NMR Shifts Allow Distinguishability between the Specific Direct and the Water-Mediated Binding of a Divalent Metal Cation to Guanine
- Teoretický výpočet NMR spin-spin interakčních konstant a NMR posunů dovoluje rozlišit mezi specificky přímou a vodou zprostředkovanou vazbou dvojmocného kovového kationtu ke guaninu (cs)
- Theoretical Calculation of the NMR Spin-Spin Coupling Constants and the NMR Shifts Allow Distinguishability between the Specific Direct and the Water-Mediated Binding of a Divalent Metal Cation to Guanine (en)
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| skos:notation
| - RIV/61388955:_____/04:00101036!RIV/2005/AV0/A54005/N
|
| http://linked.open.../vavai/riv/strany
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| http://linked.open...avai/riv/aktivita
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| http://linked.open...avai/riv/aktivity
| - P(LN00A032), Z(AV0Z4040901)
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| http://linked.open...iv/cisloPeriodika
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| http://linked.open...vai/riv/dodaniDat
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| http://linked.open...aciTvurceVysledku
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| http://linked.open.../riv/druhVysledku
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| http://linked.open...iv/duvernostUdaju
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| http://linked.open...titaPredkladatele
| |
| http://linked.open...dnocenehoVysledku
| |
| http://linked.open...ai/riv/idVysledku
| - RIV/61388955:_____/04:00101036
|
| http://linked.open...riv/jazykVysledku
| |
| http://linked.open.../riv/klicovaSlova
| - nuclear-magnetic-resonance; ion binding; base-pairs (en)
|
| http://linked.open.../riv/klicoveSlovo
| |
| http://linked.open...odStatuVydavatele
| - US - Spojené státy americké
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| http://linked.open...ontrolniKodProRIV
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| http://linked.open...i/riv/nazevZdroje
| - Journal of the American Chemical Society
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| http://linked.open...in/vavai/riv/obor
| |
| http://linked.open...ichTvurcuVysledku
| |
| http://linked.open...cetTvurcuVysledku
| |
| http://linked.open...vavai/riv/projekt
| |
| http://linked.open...UplatneniVysledku
| |
| http://linked.open...v/svazekPeriodika
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| http://linked.open...iv/tvurceVysledku
| - Hobza, Pavel
- Sychrovský, Vladimír
- Šponer, Jiří
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| http://linked.open...n/vavai/riv/zamer
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| issn
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| number of pages
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