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

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

Research output: Contribution to journalArticle

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 languageEnglish
Pages (from-to)853-855
Number of pages3
JournalJournal of the Chemical Society, Chemical Communications
Volume13
DOIs
Publication statusPublished - 1989
Externally publishedYes

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