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.
Rational drug design: Binding free energy differences of carbonic anhydrase inhibitors / Menziani, Maria Cristina; C. A., Reynolds; W. G., Richards. - In: JOURNAL OF THE CHEMICAL SOCIETY, CHEMICAL COMMUNICATIONS. - ISSN 0022-4936. - STAMPA. - 13:(1989), pp. 853-855.
Rational drug design: Binding free energy differences of carbonic anhydrase inhibitors
MENZIANI, Maria Cristina;
1989
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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