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@ARTICLE{Akola:51047,
author = {Akola, J. and Jones, R. O.},
title = {{D}ensity functional calculations of {ATP} systems {I}:
{C}rystalline {ATP} hydrates and related molecules},
journal = {The journal of physical chemistry / B},
volume = {110},
issn = {1520-6106},
address = {Washington, DC},
publisher = {Soc.},
reportid = {PreJuSER-51047},
pages = {8110 - 8120},
year = {2006},
note = {Record converted from VDB: 12.11.2012},
abstract = {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.},
keywords = {Adenosine: chemistry / Adenosine Triphosphate: chemistry /
Cations: chemistry / Crystallization / Models, Molecular /
Molecular Conformation / X-Ray Diffraction / Cations (NLM
Chemicals) / Adenosine Triphosphate (NLM Chemicals) /
Adenosine (NLM Chemicals) / J (WoSType)},
cin = {IFF-TH-I},
ddc = {530},
cid = {I:(DE-Juel1)VDB30},
pnm = {Kondensierte Materie},
pid = {G:(DE-Juel1)FUEK414},
shelfmark = {Chemistry, Physical},
typ = {PUB:(DE-HGF)16},
pubmed = {pmid:16610914},
UT = {WOS:000236992100068},
doi = {10.1021/jp054920l},
url = {https://juser.fz-juelich.de/record/51047},
}