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

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

doi:10.1039/b305790a

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

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

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	2180-2181
Number of pages	1
Journal	Chemical Communications
Volume	9
Issue number	17
DOIs	https://doi.org/10.1039/b305790a
Publication status	Published - 7 Sept 2003

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title = "Prediction of the potency of inhibitors of adenosine deaminase by QM/MM calculations",

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.",

author = "Gleeson, {M. Paul} and Burton, {Neil A.} and Hillier, {Ian H.}",

year = "2003",

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doi = "10.1039/b305790a",

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AU - Hillier, Ian H.

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N2 - 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.

AB - 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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DO - 10.1039/b305790a

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EP - 2181

JO - Chemical Communications

JF - Chemical Communications

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

Abstract

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