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@ARTICLE{Mudryk:610905,
      author       = {Mudryk, Karen and Lee, Chin and Tomaník, Lukáš and
                      Malerz, Sebastian and Trinter, Florian and Hergenhahn, Uwe
                      and Neumark, Daniel M. and Slavicek, Petr and Bradforth,
                      Stephen and Winter, Bernd},
      title        = {{H}ow {D}oes ${M}g^{2+}_{(aq)}$ {I}nteract with
                      ${ATP}_{(aq)}$? {B}iomolecular {S}tructure through the
                      {L}ens of {L}iquid-{J}et {P}hotoemission {S}pectroscopy},
      journal      = {Journal of the American Chemical Society},
      volume       = {146},
      number       = {23},
      issn         = {0002-7863},
      address      = {Washington, DC},
      publisher    = {ACS Publications},
      reportid     = {PUBDB-2024-04728},
      pages        = {16062-16075},
      year         = {2024},
      note         = {Open Access},
      abstract     = {Liquid-jet photoemission spectroscopy (LJ-PES) allows for a
                      direct probing of electronic structure in aqueous solutions.
                      We show the applicability of the approach to biomolecules in
                      a complex environment, exploring site-specific information
                      on the interaction of adenosine triphosphate in the aqueous
                      phase (ATP$_{(aq)}$) with magnesium (Mg$^{2+}$$_{(aq)}$),
                      highlighting the synergy brought about by the simultaneous
                      analysis of different regions in the photoelectron spectrum.
                      In particular, we demonstrate intermolecular Coulombic decay
                      (ICD) spectroscopy as a new and powerful addition to the
                      arsenal of techniques for biomolecular structure
                      investigation. We apply LJ-PES assisted by
                      electronic-structure calculations to study ATP$_{(aq)}$
                      solutions with and without dissolved Mg$^{2+}$. Valence
                      photoelectron data reveal spectral changes in the phosphate
                      and adenine features of ATP$_{(aq)}$ due to interactions
                      with the divalent cation. Chemical shifts in Mg
                      $\small2$$p$, Mg $\small2$$s$, P $\small2$$p$, and P
                      $\small2$$s$ core-level spectra as a function of the
                      Mg$^{2+}$/ATP concentration ratio are correlated to the
                      formation of [Mg(ATP) $_{2}$$]$$^{6-}$$_{(aq)}$,
                      [MgATP]$^{2-}$$_{(aq)}$, and [Mg$_{2}$ATP]$_{(aq)}$
                      complexes, demonstrating the element sensitivity of the
                      technique to Mg$^{2+}$–phosphate interactions. The most
                      direct probe of the intermolecular interactions between
                      ATP$_{(aq)}$ and Mg$^{2+}$$_{(aq)}$ is delivered by the
                      emerging ICD electrons following ionization of Mg
                      $\small1$$s$ electrons. ICD spectra are shown to sensitively
                      probe ligand exchange in the Mg$^{2+}$–ATP$_{(aq)}$
                      coordination environment. In addition, we report and compare
                      P $\small2$$s$ data from ATP$_{(aq)}$ and adenosine mono-
                      and diphosphate (AMP$_{(aq)}$ and ADP$_{(aq)}$,
                      respectively) solutions, probing the electronic structure of
                      the phosphate chain and the local environment of individual
                      phosphate units in ATP$_{(aq)}$. Our results provide a
                      comprehensive view of the electronic structure of
                      ATP$_{(aq)}$ and Mg$^{2+}$–ATP$_{(aq)}$ complexes relevant
                      to phosphorylation and dephosphorylation reactions that are
                      central to bioenergetics in living organisms.},
      cin          = {DOOR ; HAS-User / FS-PET-S},
      ddc          = {540},
      cid          = {I:(DE-H253)HAS-User-20120731 /
                      I:(DE-H253)FS-PET-S-20190712},
      pnm          = {6G3 - PETRA III (DESY) (POF4-6G3) / AQUACHIRAL - Chiral
                      aqueous-phase chemistry (883759) / DFG project
                      G:(GEPRIS)509471550 - Dynamik photoionisations-induzierter
                      Prozesse in laser-präparierten Molekülen in der Gasphase
                      und der wässrigen Phase (509471550) / FS-Proposal:
                      II-20180012 (II-20180012) / FS-Proposal: I-20200682
                      (I-20200682)},
      pid          = {G:(DE-HGF)POF4-6G3 / G:(EU-Grant)883759 /
                      G:(GEPRIS)509471550 / G:(DE-H253)II-20180012 /
                      G:(DE-H253)I-20200682},
      experiment   = {EXP:(DE-H253)P-P04-20150101},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:38802319},
      UT           = {WOS:001234460800001},
      doi          = {10.1021/jacs.4c03174},
      url          = {https://bib-pubdb1.desy.de/record/610905},
}