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. 2024 Mar 18;20(6):2433–2444. doi: 10.1021/acs.jctc.3c01280

Table 2. Deviations in ppm for Predicting 31P NMR Chemical Shifts in Solvated ATP and ADP Molecules under Minimal Ionic Conditionsa.

      |δPcalc. – δPexp.|/ppm
      Pα Pβ Pγ P̅
min. ionic conditions ATP MM 2.66 4.19 13.27 6.71
QM 1.76 2.30 1.95 2.00
ADP MM 2.66 13.08 − 7.87
QM 1.75 2.25 − 2.00
a

P̅ denotes the average deviations.