Naslov
Multinuclear Chemical Shielding Anisotropy Calculations in Model Peptides

Autori
Smrečki, Vilko ; Mueller, Norbert

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
Book of Abstracts (http://www.chemi.muni.cz/nmr/radek/nmrvaltice/abstr_2003.pdf) / Holik, Miroslav ; Marek, Radek - Brno : Faculty of Science, Masaryk University, Brno, 2003

Skup
18th NMR Valtice, Central European NMR Discussion Groups

Mjesto i datum
Valtice, Češka Republika, 28.04.2003. - 30.04.2003

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
DFT; NMR; CSA; peptides; secondary structure

Sažetak
Density Functional Theory (DFT) calculations were used to quantitatively predict the influence of secondary structure (phi and psi angles) on CSA tensors as a prerequisite to structural interpretation of experimental CSA values. The Gaussian98 program package was used employing implemented methods, basis sets and approaches (e.g., the 6-311G(d, p) basis set for geometry optimization, as well as frequency calculation and 6-311++G(3df, 3pd) basis set for NMR parameters calculation). The Becke's three parameter hybrid functional with the Lee, Yang and Parr correlation functional (B3LYP) was employed in DFT calculation. The gauge independence requirement for NMR parameter calculation was treated with the Gauge Invariant Atomic Orbital (GIAO) approach. The molecular models used in the simulation of secondary structure elements and CSA calculations were capped alanine dipeptide, tripeptide and octapeptide. The results of DFT simulations of H-1, C-13 and N-15 CSA showing dependence on secondary protein structure will be demonstrated by way of Ramachandran-CSA diagrams for the dipeptide model.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

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