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Ab initio MO study on the catalytic mechanism in the active site of carbonic anhydrase

✍ Scribed by Chizuru Muguruma


Book ID
114143352
Publisher
Elsevier Science
Year
1999
Tongue
English
Weight
299 KB
Volume
461-462
Category
Article
ISSN
0166-1280

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Ab initio molecular orbital studies on t
✍ Ria Broer; P.Th. van Duijnen; W.C. Nieuwpoort πŸ“‚ Article πŸ“… 1976 πŸ› Elsevier Science 🌐 English βš– 380 KB

Ab initio molecular orbital calcuiations using a contracted basis of gaussian orbitals on the system methanethiol/imidazole are reported. For the hydrogen bond S---H---N in this system, which was chosen as a mode1 for the active site of papain, a double-well potential was found at a S-N separation o