Prediction of the potency of inhibitors of adenosine deaminase by QM/MM calculations
文献信息
M. Paul Gleeson, Neil A. Burton, Ian H. Hillier
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.
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Chemical Communications

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