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An ab initio study of the guanidinium fragments in tetrodotoxin and saxitoxin
Author(s) -
Sapse A. M.,
Santoro A.
Publication year - 1981
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540020402
Subject(s) - saxitoxin , tetrodotoxin , ab initio , chemistry , block (permutation group theory) , sodium channel , computational chemistry , ab initio quantum chemistry methods , sodium , molecule , biophysics , biochemistry , biology , organic chemistry , toxin , mathematics , geometry
SCF Hartree–Fock calculations are used to predict properties of the guanidinium fragment present in tetrodotoxin and saxitoxin, toxins known to block the sodium channels of the nerve cell membrane. The results, in terms of net atomic charges and geometries, are compared to similar calculation results obtained for the Na + –H 2 O complex.