About: Influence of the Environment on the Specificity of the Mg(II) Binding to Uracil

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Interactions of uracil with the Mg-2(+) ion were studied theoretically in the gas phase and in solution. The bare Mg2+ prefers bidentate N-C=O binding sites stabilizing rare keto enol forms of the base. Hydration and/or phosphate binding of the Mg2+ ion shield its positive charge, which leads to preference of monodentate binding to the oxygen keto atoms, shifting fully the equilibrium between the tautomers back toward the canonical diketo tautomer. In solution, a direct inner-sphere metal binding to uracil is not clearly advantageous compared to the outer-sphere metal binding. Similar trends were also obtained for the Ca2+ ion. Results are supported by the natural bond orbital (NBO) and atoms in molecule (AIM) analyses and the combined extended transition-state energy decomposition analysis and natural orbitals for chemical valence (ETS-NOCV). Interactions of uracil with the Mg-2(+) ion were studied theoretically in the gas phase and in solution. The bare Mg2+ prefers bidentate N-C=O binding sites stabilizing rare keto enol forms of the base. Hydration and/or phosphate binding of the Mg2+ ion shield its positive charge, which leads to preference of monodentate binding to the oxygen keto atoms, shifting fully the equilibrium between the tautomers back toward the canonical diketo tautomer. In solution, a direct inner-sphere metal binding to uracil is not clearly advantageous compared to the outer-sphere metal binding. Similar trends were also obtained for the Ca2+ ion. Results are supported by the natural bond orbital (NBO) and atoms in molecule (AIM) analyses and the combined extended transition-state energy decomposition analysis and natural orbitals for chemical valence (ETS-NOCV). (en)
Title	Influence of the Environment on the Specificity of the Mg(II) Binding to Uracil Influence of the Environment on the Specificity of the Mg(II) Binding to Uracil (en)
skos:prefLabel	Influence of the Environment on the Specificity of the Mg(II) Binding to Uracil Influence of the Environment on the Specificity of the Mg(II) Binding to Uracil (en)
skos:notation	RIV/60076658:12310/12:43883299!RIV13-MSM-12310___
http://linked.open...avai/predkladatel	Přírodovědecká fakulta
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(GC204/09/J010), P(ME09062)
http://linked.open...iv/cisloPeriodika	7
http://linked.open...vai/riv/dodaniDat	2013
http://linked.open...aciTvurceVysledku	Předota, Milan Romancová, Ingrid
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Jihočeská univerzita v Českých Budějovicích / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	141619
http://linked.open...ai/riv/idVysledku	RIV/60076658:12310/12:43883299
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	MICROHYDRATED ENVIRONMENT; METAL-CATIONS; AQUEOUS-SOLUTION; STABILIZED RARE TAUTOMERS; GAS-PHASE INTERACTION; TRANSITION-STATE METHOD; DENSITY-FUNCTIONAL THEORY; INTERMOLECULAR PROTON-TRANSFER; CORRELATED AB-INITIO; NUCLEIC-ACID BASES (en)
http://linked.open.../riv/klicoveSlovo	DENSITY-FUNCTIONAL THEORY AQUEOUS-SOLUTION CORRELATED AB-INITIO GAS-PHASE INTERACTION INTERMOLECULAR PROTON-TRANSFER METAL-CATIONS MICROHYDRATED ENVIRONMENT NUCLEIC-ACID BASES STABILIZED RARE TAUTOMERS TRANSITION-STATE METHOD
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[26AA11E57994]
http://linked.open...i/riv/nazevZdroje	Journal of Physical Chemistry A
http://linked.open...in/vavai/riv/obor	BO
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	Modeling of DNA-chip hybridization in real conditions Computer modelling study of the structure and dynamics of mineral surfaces and biomembranes and their interactions with organic and inorganic ligands
http://linked.open...UplatneniVysledku	2012
http://linked.open...v/svazekPeriodika	116
http://linked.open...iv/tvurceVysledku	Chval, Zdeněk Předota, Milan Romancová, Ingrid
http://linked.open...ain/vavai/riv/wos	000301156100011
issn	1089-5639
number of pages	8 (xsd:int)
http://bibframe.org/vocab/doi	10.1021/jp208823f
http://localhost/t...ganizacniJednotka	12310
is http://linked.open...avai/riv/vysledek of	Influence of the Environment on the Specificity of the Mg(II) Binding to Uracil

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