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001     51047
005     20200423204325.0
024 7 _ |a pmid:16610914
|2 pmid
024 7 _ |a 10.1021/jp054920l
|2 DOI
024 7 _ |a WOS:000236992100068
|2 WOS
024 7 _ |a 2128/1438
|2 Handle
037 _ _ |a PreJuSER-51047
041 _ _ |a eng
082 _ _ |a 530
084 _ _ |2 WoS
|a Chemistry, Physical
100 1 _ |a Akola, J.
|b 0
|u FZJ
|0 P:(DE-Juel1)VDB6340
245 _ _ |a Density functional calculations of ATP systems I: Crystalline ATP hydrates and related molecules
260 _ _ |a Washington, DC
|b Soc.
|c 2006
300 _ _ |a 8110 - 8120
336 7 _ |a Journal Article
|0 PUB:(DE-HGF)16
|2 PUB:(DE-HGF)
336 7 _ |a Output Types/Journal article
|2 DataCite
336 7 _ |a Journal Article
|0 0
|2 EndNote
336 7 _ |a ARTICLE
|2 BibTeX
336 7 _ |a JOURNAL_ARTICLE
|2 ORCID
336 7 _ |a article
|2 DRIVER
440 _ 0 |a Journal of Physical Chemistry B
|x 1520-6106
|0 3694
|v 110
500 _ _ |a Record converted from VDB: 12.11.2012
520 _ _ |a Adenosine 5'-triphosphate (ATP) is an essential energy carrier in mammalian and other cells, and its hydrolysis to the diphosphate (ADP) in the presence of metal cations (e.g., Mg(2+) or Ca(2+)) is one of the most prevalent biochemical reactions. We describe here density functional (DF) calculations on closely related systems and compare the results with other calculations and available experimental data: Na(H2O)n +, Mg(H2O)n 2+, and Ca(H2O)n 2+ clusters (n = 1, 4-7), the crystalline pyrophosphates Mg(2)P(2)O(7).6H2O and alpha-CaNa(2)P(2)O(7).4H2O, and crystalline Na(2)ATP.3H2O. The last of these comprises asymmetric units of ATP dimers (monomers A and B) in a double-protonated state H(2)(ATP)(2-). The calculated structures agree well with available measurements and provide additional information, including the location of the H atoms. Analysis of the dipole moments of individual ATP monomers and their dimers shows that the crystal comprises blocks of opposing dipoles. Replacing one Na+ ion with Mg2+ or Ca2+ results in a significant elongation of the terminal bridging P-O bond. The calculations provide benchmarks for the use of DF methods in ATP systems and are used in the companion paper to study the hydrolysis of ATP at the active site of the protein actin.
536 _ _ |a Kondensierte Materie
|c P54
|2 G:(DE-HGF)
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|x 0
588 _ _ |a Dataset connected to Web of Science, Pubmed
650 _ 2 |2 MeSH
|a Adenosine: chemistry
650 _ 2 |2 MeSH
|a Adenosine Triphosphate: chemistry
650 _ 2 |2 MeSH
|a Cations: chemistry
650 _ 2 |2 MeSH
|a Crystallization
650 _ 2 |2 MeSH
|a Models, Molecular
650 _ 2 |2 MeSH
|a Molecular Conformation
650 _ 2 |2 MeSH
|a X-Ray Diffraction
650 _ 7 |0 0
|2 NLM Chemicals
|a Cations
650 _ 7 |0 56-65-5
|2 NLM Chemicals
|a Adenosine Triphosphate
650 _ 7 |0 58-61-7
|2 NLM Chemicals
|a Adenosine
650 _ 7 |a J
|2 WoSType
700 1 _ |a Jones, R. O.
|b 1
|u FZJ
|0 P:(DE-Juel1)VDB60912
773 _ _ |a 10.1021/jp054920l
|g Vol. 110, p. 8110 - 8120
|p 8110 - 8120
|q 110<8110 - 8120
|0 PERI:(DE-600)2006039-7
|t The @journal of physical chemistry / B
|v 110
|y 2006
|x 1520-6106
856 7 _ |u http://dx.doi.org/10.1021/jp054920l
|u http://hdl.handle.net/2128/1438
856 4 _ |u https://juser.fz-juelich.de/record/51047/files/80001.pdf
|y OpenAccess
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914 1 _ |y 2006
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920 1 _ |k IFF-TH-I
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|d 31.12.2006
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