% IMPORTANT: The following is UTF-8 encoded.  This means that in the presence
% of non-ASCII characters, it will not work with BibTeX 0.99 or older.
% Instead, you should use an up-to-date BibTeX implementation like “bibtex8” or
% “biber”.

@ARTICLE{Kcher:857551,
      author       = {Köcher, Simone S. and Düwel, Stephan and Hundshammer,
                      Christian and Glaser, Steffen J. and Schilling, Franz and
                      Granwehr, Josef and Scheurer, Christoph},
      title        = {{A}b {I}nitio {S}imulation of p{H}-{S}ensitive {B}iomarkers
                      in {M}agnetic {R}esonance {I}maging},
      journal      = {The journal of physical chemistry / A A, Molecules,
                      spectroscopy, kinetics, environment $\&$ general theory},
      volume       = {122},
      number       = {40},
      issn         = {1520-5215},
      address      = {Washington, DC},
      publisher    = {Soc.66306},
      reportid     = {FZJ-2018-06542},
      pages        = {7983 - 7990},
      year         = {2018},
      abstract     = {An ab initio simulation scheme is introduced as a
                      theoretical prescreening approach to facilitate and enhance
                      the research for pH-sensitive biomarkers. The proton 1H and
                      carbon 13C nuclear magnetic resonance (NMR) chemical shifts
                      of the recently published marker for extracellular pH,
                      [1,5–13C2]zymonic acid (ZA), and the as yet unpublished
                      (Z)-4-methyl-2-oxopent-3-enedioic acid (OMPD) were
                      calculated with ab initio methods as a function of the pH.
                      The influence of the aqueous solvent was taken into account
                      either by an implicit solvent model or by explicit water
                      molecules, where the latter improved the accuracy of the
                      calculated chemical shifts considerably. The theoretically
                      predicted chemical shifts allowed for a reliable NMR peak
                      assignment. The pKa value of the first deprotonation of ZA
                      and OMPD was simulated successfully whereas the
                      parametrization of the implicit solvent model does not allow
                      for an accurate description of the second pKa. The
                      theoretical models reproduce the pH-induced chemical shift
                      changes and the first pKa with sufficient accuracy to
                      establish the ab initio prescreening approach as a valuable
                      support to guide the experimental search for pH-sensitive
                      biomarkers.},
      cin          = {IEK-9},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IEK-9-20110218},
      pnm          = {135 - Fuel Cells (POF3-135)},
      pid          = {G:(DE-HGF)POF3-135},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:30222345},
      UT           = {WOS:000447471400006},
      doi          = {10.1021/acs.jpca.8b04665},
      url          = {https://juser.fz-juelich.de/record/857551},
}