NightShift: NMR shift inference by general hybrid model training - a framework for NMR chemical shift prediction
نویسندگان
چکیده
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 کاملGSC: a graphical program for NMR chemical shift comparison
Comparison of NMR chemical shift files can provide the researcher with valuable insights. For example, a comparison of NMR chemical shifts obtained for the same protein at various temperatures can provide insights into the protein's thermal stability (Roder, 1989). Also, shift comparisons of a large protein subjected to various detergents can show whether protein tertiary structure is disrupted...
متن کاملUltraclean pure shift NMR.
"Pure shift" methods can greatly improve the resolution of proton NMR spectra. However, current pure shift spectra show small periodic artefacts that prevent their use for studying dilute mixture components. A new technique, compatible with all current pure shift methods, is presented that suppresses such sidebands to arbitrary order, allowing ultraclean spectra to be obtained.
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 کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: BMC Bioinformatics
سال: 2013
ISSN: 1471-2105
DOI: 10.1186/1471-2105-14-98