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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},
}