## Abstract SCF HartreeβFock 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 calcu
An ab initio study of the guanidinium groups in saxitoxin
β Scribed by Anne-Marie Sapse; Robert Rothchild; Kyu Rhee
- Publisher
- Springer-Verlag
- Year
- 2005
- Tongue
- English
- Weight
- 277 KB
- Volume
- 12
- Category
- Article
- ISSN
- 1610-2940
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π SIMILAR VOLUMES
Ab initio molecular orbital calculations are performed on the guanidmium ion using the STO-3G and 4-3 1G basis sets. Values for the single. double, and tripte rigid barriers of rotation, aiong with values for the geometry optimized single barrier of rotation are obtained. In addition, molecular orbi
Ah initio calculations are presented for the hydration eneeJ\* of the positron. Tetrahedral molecular-dipole-oriented clusters e+(H,O), are considered. In performing these calculations, the Hartree-Fock MO LCAO SCF approximation \\ith the 4-31G split-valence basis set is used. The method \kas modifi
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