Prediction of the potency of inhibitors of adenosine deaminase by QM/MM calculations.
QM/MM calculations show that the potency of a range of inhibitors of adenosine deaminase correlates with the relative stability of the reaction intermediate at the active site, rather than with the inhibitor binding energy.
D058892:Adenosine Deaminase Inhibitors; D001665:Binding Sites; D004791:Enzyme Inhibitors / Q000737:chemistry* / Q000494:pharmacology*; D008962:Models, Theoretical; D015394:Molecular Structure; D013379:Substrate Specificity
D058892:Adenosine Deaminase Inhibitors; D004791:Enzyme Inhibitors