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rdf:type |
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lifeskim:mentions |
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pubmed:issue |
1-4
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pubmed:dateCreated |
2000-9-18
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pubmed:abstractText |
The gas-phase metal affinities of glycine and alanine for Li+, Na+ and Cu+ ions have been determined theoretically employing the hybrid B3LYP exchange-correlation functional and using extended basis sets. All computations indicate that the metal ion affinity (MIA) decreases on going from Cu+ to Li+ and Na+ for both the considered amino acids. The absolute MIA values are close to the experimental counterparts with the exception of lithium for which a deviation of about 7 kcal/mol at the B3LYP level is obtained. The optimized structures indicate that Li+, Na+ and Cu+ prefer a bidentate coordination, bonding with both nitrogen and oxygen atoms of amino acids.
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pubmed:language |
eng
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pubmed:journal |
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pubmed:citationSubset |
IM
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pubmed:chemical |
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pubmed:status |
MEDLINE
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pubmed:month |
Apr
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pubmed:issn |
0162-0134
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pubmed:author |
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pubmed:issnType |
Print
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pubmed:volume |
79
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pubmed:owner |
NLM
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pubmed:authorsComplete |
Y
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pubmed:pagination |
179-85
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pubmed:dateRevised |
2006-11-15
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pubmed:meshHeading |
pubmed-meshheading:10830864-Alanine,
pubmed-meshheading:10830864-Calorimetry,
pubmed-meshheading:10830864-Copper,
pubmed-meshheading:10830864-Gases,
pubmed-meshheading:10830864-Glycine,
pubmed-meshheading:10830864-Kinetics,
pubmed-meshheading:10830864-Lithium,
pubmed-meshheading:10830864-Models, Molecular,
pubmed-meshheading:10830864-Molecular Conformation,
pubmed-meshheading:10830864-Sodium
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pubmed:year |
2000
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pubmed:articleTitle |
Gas-phase metal ion (Li+, Na+, Cu+) affinities of glycine and alanine.
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pubmed:affiliation |
Dipartimento di Chimica, Universita' della Calabria, Italy.
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pubmed:publicationType |
Journal Article,
Research Support, Non-U.S. Gov't
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