Rational drug design: Binding free energy differences of carbonic anhydrase inhibitors

M.C. Menziani; C.A. Reynolds; W.G. Richards

doi:10.1039/C39890000853

Rational drug design: Binding free energy differences of carbonic anhydrase inhibitors

M.C. Menziani, C.A. Reynolds, W.G. Richards

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

12 Citations (Scopus)

Abstract

The free energy perturbation method has been applied to calculate the binding energy of sulphonamide inhibitors to carbonic anhydrase; the agreement with experiment gives further evidence for the reliability of this method even for anionic inhibitors and supports its use in drug design.

Original language	English
Pages (from-to)	853-855
Number of pages	3
Journal	Journal of the Chemical Society, Chemical Communications
Volume	13
DOIs	https://doi.org/10.1039/C39890000853
Publication status	Published - 1989
Externally published	Yes

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title = "Rational drug design: Binding free energy differences of carbonic anhydrase inhibitors",

abstract = "The free energy perturbation method has been applied to calculate the binding energy of sulphonamide inhibitors to carbonic anhydrase; the agreement with experiment gives further evidence for the reliability of this method even for anionic inhibitors and supports its use in drug design.",

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AU - Richards, W.G.

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JO - Chemical Communications

JF - Chemical Communications

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Rational drug design: Binding free energy differences of carbonic anhydrase inhibitors

Abstract

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