caa a22 4500 469072202 CHVBK 20180323132924.0 cr unu---uuuuu 170328e19920601xx s 000 0 eng 10.1007/BF00678419 doi (NATIONALLICENCE)springer-10.1007/BF00678419 Molecular mechanics and quantum chemical qsar analysis in carbonic anhydrase-heterocyclic sulfonamide interactions [Elektronische Daten] [Maria Menziani, Pier De Benedetti] The simulation of the interaction of carbonic anhydrase with 2-substituted 1, 3, 4-thiadiazole-5-sulfonamide derivatives has been carried out using molecular mechanics methods. The variation in inhibitory potency is very well accounted for by the calculated binding energies. In addition, certain theoretical molecular descriptors have proven to be suitable for modelling the interaction energy with specific residues in an extended environment of the active site metal Zn2+. Plenum Publishing Corporation, 1992 Menziani Maria Dipartimento di Chimica, Università di Modena, Via Campi 183, 41100, Modena, Italy aut De Benedetti Pier Dipartimento di Chimica, Università di Modena, Via Campi 183, 41100, Modena, Italy aut Structural Chemistry Kluwer Academic Publishers 3/3(1992-06-01), 215-219 1040-0400 3:3<215 1992 3 11224 https://doi.org/10.1007/BF00678419 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF00678419 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Menziani Maria Dipartimento di Chimica, Università di Modena, Via Campi 183, 41100, Modena, Italy aut NATIONALLICENCE 700 1- De Benedetti Pier Dipartimento di Chimica, Università di Modena, Via Campi 183, 41100, Modena, Italy aut NATIONALLICENCE 773 0- Structural Chemistry Kluwer Academic Publishers 3/3(1992-06-01), 215-219 1040-0400 3:3<215 1992 3 11224 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer