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On the role of the active site helix in papain, an AB initio molecular orbital study

โœ Scribed by P.Th. van Duijnen; B.Th. Thole; W.G.J. Hol

Publisher
Elsevier Science
Year
1979
Tongue
English
Weight
594 KB
Volume
9
Category
Article
ISSN
0301-4622

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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

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