Search results for " Divalent"

showing 3 items of 33 documents

Structural Origin of Metal Specificity in Isatin Hydrolase from Labrenzia aggregata Investigated by Computer Simulations.

2017

We performed quantum-chemical calculations, ab initio molecular dynamics, hybrid quantum mechanics/molecular mechanics (QM/MM) and enhanced sampling metadynamics simulations to investigate the origin of metal specificity in isatin hydrolase from Labrenzia aggregata. The peculiar octahedral binding geometry of the Mn2+ ion in the Michaelis complex includes both the isatin substrate and the catalytic water within the first coordination shell of the cation. Our calculations show that the same arrangement of the ligands cannot be efficiently achieved in the presence of other small divalent metal cations such as Zn2+ or Cu2+ . On the contrary, bulkier alkaline-earth cations such as Mg2+ , which …

inorganic chemicals0301 basic medicineIsatinCations DivalentHydrolasesMolecular Dynamics SimulationLigands01 natural sciencesCatalysisQM/MMMetal03 medical and health sciencesMolecular dynamicschemistry.chemical_compoundNucleophileBacterial Proteins0103 physical sciencesHydrolaseMoietyComputer SimulationRhodobacteraceae010306 general physicsIsatinOrganic ChemistryMetadynamicsWaterGeneral ChemistryCrystallography030104 developmental biologychemistryMetalsvisual_artvisual_art.visual_art_mediumQuantum TheoryThermodynamicsProtein BindingChemistry (Weinheim an der Bergstrasse, Germany)
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Dissociation-constants of metat-ion-complexes with alkaline phosphatase from pig kidney.

1976

Using metal-ion buffers it was possible to remove Zn2+, Mg2+ and Mn2+ ions of pig kidney alkaline phosphatase reversibly. The dissociation constants obtained are KEMg: 4 X 10(-7) M, KEMn: 4 X 10(-8) M and KEZn: 8 X 10(-13) M (22 degrees C, pH: 9.6, mu: 0.07).

inorganic chemicalsPharmacologyManganeseChemistryCations DivalentSwinePig kidneyIronInorganic chemistryCell BiologyAlkaline PhosphataseKidneyIonDissociation constantCellular and Molecular NeuroscienceKineticsZincMolecular MedicineAlkaline phosphataseAnimalsCalciumMagnesiumMolecular BiologyExperientia
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Surfactant self-assembling in the gas phase: bis(2-ethylhexyl)- sulfosuccinate divalent metal ion anionic aggregates

2012

RATIONALE: Investigation of fundamental aspects driving surfactant self-assembling and of the capability of including guest molecules or ions in their micellar aggregates is an exciting research field for theoretical and technological reasons. In this light, assembling and chelating properties of sodium bis(2-ethylhexyl)sulfosuccinate (AOTNa) towards divalent metal ion chlorides have been investigated in the gas phase by electrospray ionization mass spectrometry in negative ion mode, tandem mass spectrometry and energy-resolved mass spectrometry. METHODS:Water/methanol solutions of AOTNa and chloride salts of nickel, magnesium, calcium and manganese, with different AOTNa/metal salt ratios, …

surfactant self-assembling gas phase divalent metal ion anionic aggregates mass spectrometrySettore CHIM/06 - Chimica Organica
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