M. Sola et al., AB-INITIO QUANTUM MOLECULAR SIMILARITY MEASURES ON METAL-SUBSTITUTED CARBONIC-ANHYDRASE (M(II)CA, M=BE, MG, MN, CO, NI, CU, ZN, AND CD), Journal of chemical information and computer sciences, 34(5), 1994, pp. 1047-1053
Citations number
75
Categorie Soggetti
Information Science & Library Science","Computer Application, Chemistry & Engineering","Computer Science Interdisciplinary Applications",Chemistry,"Computer Science Information Systems
Quantum molecular similarity measures are used to analyze the variatio
n of geometric and electronic structure of the first shell in a simpli
fied model of the carbonic anhydrase active site with metal substituti
on. The experimental fact showing that the native zinc enzyme and the
cobalt-substituted enzyme are comparably active is well reproduced by
our calculations. This result encourages use of quantum molecular simi
larity measures as a powerful tool in molecular engineering.