About: Predicting the stability constants of metal-ion complexes from first principles

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	The most important experimental quantity describing the thermodynamics of metal-ion binding with various (in)organic ligands, or biomolecules, is the stability constant of the complex (beta). It can be calculated as the free-energy change associated with the metal-ion complexation, i.e., its uptake from the solution under standard conditions. We use density functional theory and Moller-Plesset second-order perturbation theory calculations together with the conductor-like screening model for realistic solvation to calculate the stability constants of selected complexes--[M(NH3)4](2+), [M(NH3)4(H2O)2](2+), [M(Imi)(H2O)5](2+), [M(H2O)3(His)](+), [M(H2O)4(Cys)], [M(H2O)3(Cys)], [M(CH3COO)(H2O)3](+), [M(CH3COO)(H2O)5](+), [M(SCH2COO)2](2-)--with eight divalent metal ions (Mn(2+), Fe(2+), Co(2+), Ni(2+), Cu(2+), Zn(2+), Cd(2+), and Hg(2+)). We show that it is possible to achieve a relative accuracy of 2-4 kcal?mol(-1). Finally, a critical discussion is presented that aims at potential caveats that one may encounter in theoretical predictions of the stability constants and highlights the perspective that theoretical calculations may become both competitive and complementary tools to experimental measurements. The most important experimental quantity describing the thermodynamics of metal-ion binding with various (in)organic ligands, or biomolecules, is the stability constant of the complex (beta). It can be calculated as the free-energy change associated with the metal-ion complexation, i.e., its uptake from the solution under standard conditions. We use density functional theory and Moller-Plesset second-order perturbation theory calculations together with the conductor-like screening model for realistic solvation to calculate the stability constants of selected complexes--[M(NH3)4](2+), [M(NH3)4(H2O)2](2+), [M(Imi)(H2O)5](2+), [M(H2O)3(His)](+), [M(H2O)4(Cys)], [M(H2O)3(Cys)], [M(CH3COO)(H2O)3](+), [M(CH3COO)(H2O)5](+), [M(SCH2COO)2](2-)--with eight divalent metal ions (Mn(2+), Fe(2+), Co(2+), Ni(2+), Cu(2+), Zn(2+), Cd(2+), and Hg(2+)). We show that it is possible to achieve a relative accuracy of 2-4 kcal?mol(-1). Finally, a critical discussion is presented that aims at potential caveats that one may encounter in theoretical predictions of the stability constants and highlights the perspective that theoretical calculations may become both competitive and complementary tools to experimental measurements. (en)
Title	Predicting the stability constants of metal-ion complexes from first principles Predicting the stability constants of metal-ion complexes from first principles (en)
skos:prefLabel	Predicting the stability constants of metal-ion complexes from first principles Predicting the stability constants of metal-ion complexes from first principles (en)
skos:notation	RIV/61388963:_____/13:00423986!RIV14-AV0-61388963
http://linked.open...avai/riv/aktivita	I
http://linked.open...avai/riv/aktivity	I
http://linked.open...iv/cisloPeriodika	18
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Rulíšek, Lubomír Gutten, Ondrej
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	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	98569
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/13:00423986
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	stability constants; solvation energy; metal-ion complexation; theoretical calculations; DFT methods (en)
http://linked.open.../riv/klicoveSlovo	theoretical calculations stability constants metal-ion complexation solvation energy DFT methods
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[8D1B88BC7B1F]
http://linked.open...i/riv/nazevZdroje	Inorganic Chemistry
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	52
http://linked.open...iv/tvurceVysledku	Rulíšek, Lubomír Gutten, Ondrej
http://linked.open...ain/vavai/riv/wos	000330098300020
issn	0020-1669
number of pages	9 (xsd:int)
http://bibframe.org/vocab/doi	10.1021/ic401037x

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