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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.
M. C. Menziani, C. A. Reynolds and W. G. Richards, J. Chem. Soc., Chem. Commun., 1989, 853 DOI: 10.1039/C39890000853
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