Prediction of the potency of inhibitors of adenosine deaminase by QM/MM calculations

Literature Information

Publication Date 2003-07-21
DOI 10.1039/B305790A
Impact Factor 6.222
Authors

M. Paul Gleeson, Neil A. Burton, Ian H. Hillier


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Abstract

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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