Gauge-Including Atomic Orbitals method

The 13C chemical shift contour map for the Cp carbon of the L-alanine residue in peptides and polypeptides was made as a function of the dihedral angles(, W) by using the experimental data. Also, the corresponding calculated map was made by using the ab initio coupled Hartree-Fock method with the gauge included atomic orbitals(GIAO-CHF). From these results, it was found that the calculated map explains the chemical shift behavior of the a-helix and p-sheet forms in poly(L-alanine) and some proteins. This suggests that the calculated map is applicable to the structural analysis of proteins with complicated structure. [Pg.138]

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See also in sourсe #XX -- [ Pg.148 ]

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Atomization methods

Atoms methods

Gauge-included atomic orbitals

Gauge-including atomic orbital

Gauge-including atomic orbital method

Gauge-including atomic orbital method

Orbital gauge-including

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