Characterization of the sodium binding sites in microcrystalline ATP by 23Na-solid-state NMR and ab initio calculations
Sprache des Titels:
Stepwise conformational transition of disodium adenosine 50-triphosphate (Na2ATP) crystals as a function
of relative humidity (r.H.), was examined by means of high resolution 23Na, 31P solid state NMR spectroscopy
and quantum mechanics calculations. 23Na-MQMAS solid state NMR spectra of hydrated
disodium salts of adenosine 5,50-triphosphate were measured to characterize the individual sodium sites.
Quadrupolar coupling constants (CQ), and the asymmetry parameters of the electric field gradient tensors
(eta) of sodium-23 determined by quantum mechanical calculations (GAUSSIAN03) using larger clusters than
in previous studies were compared to the experimental 23Na-MQMAS spectra.