AB-INITIO QUANTUM MOLECULAR SIMILARITY MEASURES ON METAL-SUBSTITUTED CARBONIC-ANHYDRASE (M(II)CA, M=BE, MG, MN, CO, NI, CU, ZN, AND CD)

Authors
SOLA M MESTRES J DURAN M CARBO R
Citation
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
Journal title
Journal of chemical information and computer sciences → ACNP
ISSN journal
00952338
Volume
34
Issue
5
Year of publication
1994
Pages
1047 - 1053
Database
ISI
SICI code
0095-2338(1994)34:5<1047:AQMSMO>2.0.ZU;2-H
Abstract
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.