Gauge-including atomic-orbital 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]

See other pages where Gauge-including atomic-orbital method is mentioned: [Pg.44] [Pg.236] [Pg.26] [Pg.1807] [Pg.691] [Pg.155] [Pg.44] [Pg.236] [Pg.26] [Pg.1807] [Pg.691] [Pg.155] [Pg.252] [Pg.216] [Pg.135] [Pg.127] [Pg.110] [Pg.56] [Pg.345] [Pg.133] [Pg.516] [Pg.66] [Pg.102] [Pg.163] [Pg.207] [Pg.221] [Pg.249] [Pg.320] [Pg.321] [Pg.201] [Pg.7] [Pg.86] [Pg.866] [Pg.68] [Pg.19] [Pg.191] [Pg.237] [Pg.61] [Pg.52] [Pg.108] [Pg.415] [Pg.585] [Pg.690] [Pg.158] [Pg.560] [Pg.51] [Pg.721] [Pg.148]

See also in sourсe #XX -- [ Pg.56 ]

SEARCH

Atomization methods

Atoms methods

Gauge-Including Atomic Orbitals method

Gauge-Including Atomic Orbitals method

Gauge-included atomic orbitals

Gauge-including atomic orbital

Orbital gauge-including

Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...