Ab initio and free energy perturbation calculations show that the 1H:3H tautomer ratio is 1 :6 for pterin in aqueous solution, implying that the 1H tautomer of folate may be responsible for non-productive binding to dihydrofolate reductase.
C. H. Schwalbe, D. R. Lowis and W. G. Richards, J. Chem. Soc., Chem. Commun., 1993, 1199 DOI: 10.1039/C39930001199
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