منابع مشابه
Bioinformatics Methods for NMR Chemical Shift Data
Nuclear magnetic resonance spectroscopy (NMR) is one of the most important methods for measuring the three-dimensional structure of biomolecules. Despite major progress in the NMR methodology, the solution of a protein structure is still a tedious and time-consuming task. The goal of this thesis is to develop bioinformatics methods which may strongly accelerate the NMR process. This work concen...
متن کاملC(alpha) chemical shift tensors in helical peptides by dipolar-modulated chemical shift recoupling NMR.
The C(alpha) chemical shift tensors of proteins contain information on the backbone conformation. We have determined the magnitude and orientation of the C(alpha) chemical shift tensors of two peptides with a-helical torsion angles: the Ala residue in G*AL (phi = -65.7 degrees, psi = -40 degrees), and the Val residue in GG*V (phi = -81.5 degrees, psi = -50.7 degrees). The magnitude of the tenso...
متن کاملAb Initio Calculation 29Si NMR Chemical Shift Studies on Silicate Species in Aqueous and Gas Phase
Nowadays NMR spectroscopy becomes a powerful tool in chemistry because of the NMR chemical shifts. Hartree–Fock theory and the Gauge-including atomic orbital (GIAO) methods are used in the calculation of 29Si NMR chemical shifts of various silicate species in the silicate solution as initial components for zeolite synthesis both in gas and solution phase. Calculations have been performed at geo...
متن کامل13C NMR chemical shift of single-wall carbon nanotubes.
We compute the magnetic shielding tensor within the London approximation and estimate the Knight shift of single-wall carbon nanotubes. Our results indicate that high resolution 13C NMR should be able to separate the metallic and insulator character of the nanotubes since a 11 ppm splitting is predicted from the respective resonances. As a model for disorder, bending, and defects in these struc...
متن کاملThe Static Magnetic Field Dependence of Chemical Exchange Linebroadening Defines the NMR Chemical Shift Time Scale
The static magnetic field dependence of chemical exchange linebroadening in NMR spectroscopy is investigated theoretically and experimentally. Two-site exchange (A / B) is considered with site A more highly populated than site B (pa > pb), a shift difference between sites equal to ∆ω, and an exchange rate constant given by kex. The exchange contribution to the transverse relaxation rate constan...
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ژورنال
عنوان ژورنال: Acta Chemica Scandinavica
سال: 1965
ISSN: 0904-213X
DOI: 10.3891/acta.chem.scand.19-0153