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An ab initio study of the guanidinium groups in saxitoxin

✍ 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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✍ A. M. Sapse; A. Santoro πŸ“‚ Article πŸ“… 1981 πŸ› John Wiley and Sons 🌐 English βš– 336 KB πŸ‘ 2 views

## Abstract 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 calcu

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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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The result of an ab initio investigation on the hypothetical system N C 8 12 is presented. This is a fullerene-like structure with T symmetry. Calculations have been h Ε½ . Ε½ . performed at self-consistent field SCF , second-order MΓΈller-Plesset MP2 , and density Ε½ . Ε½ . functional theory DFT level,