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000051047 0247_ $$2DOI$$a10.1021/jp054920l
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000051047 084__ $$2WoS$$aChemistry, Physical
000051047 1001_ $$0P:(DE-Juel1)VDB6340$$aAkola, J.$$b0$$uFZJ
000051047 245__ $$aDensity functional calculations of ATP systems I: Crystalline ATP hydrates and related molecules
000051047 260__ $$aWashington, DC$$bSoc.$$c2006
000051047 300__ $$a8110 - 8120
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000051047 440_0 $$03694$$aJournal of Physical Chemistry B$$v110$$x1520-6106
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000051047 520__ $$aAdenosine 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.
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000051047 650_2 $$2MeSH$$aAdenosine: chemistry
000051047 650_2 $$2MeSH$$aAdenosine Triphosphate: chemistry
000051047 650_2 $$2MeSH$$aCations: chemistry
000051047 650_2 $$2MeSH$$aCrystallization
000051047 650_2 $$2MeSH$$aModels, Molecular
000051047 650_2 $$2MeSH$$aMolecular Conformation
000051047 650_2 $$2MeSH$$aX-Ray Diffraction
000051047 650_7 $$00$$2NLM Chemicals$$aCations
000051047 650_7 $$056-65-5$$2NLM Chemicals$$aAdenosine Triphosphate
000051047 650_7 $$058-61-7$$2NLM Chemicals$$aAdenosine
000051047 650_7 $$2WoSType$$aJ
000051047 7001_ $$0P:(DE-Juel1)VDB60912$$aJones, R. O.$$b1$$uFZJ
000051047 773__ $$0PERI:(DE-600)2006039-7$$a10.1021/jp054920l$$gVol. 110, p. 8110 - 8120$$p8110 - 8120$$q110<8110 - 8120$$tThe @journal of physical chemistry <Washington, DC> / B$$v110$$x1520-6106$$y2006
000051047 8567_ $$uhttp://hdl.handle.net/2128/1438$$uhttp://dx.doi.org/10.1021/jp054920l
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