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.
|Number of pages||3|
|Journal||Journal of the Chemical Society, Chemical Communications|
|Publication status||Published - 1989|
Menziani, M. C., Reynolds, C. A., & Richards, W. G. (1989). Rational drug design: Binding free energy differences of carbonic anhydrase inhibitors. Journal of the Chemical Society, Chemical Communications, 13, 853-855. https://doi.org/10.1039/C39890000853