The importance of protein chemical shift values for the determination of three-dimensional protein structure has increased in recent years because of the large databases of protein structures with assigned chemical shift data. These databases have allowed the investigation of the quantitative relationship between chemical shift values obtained by liquid state NMR spectroscopy and the three-dime...

Protein nuclear magnetic resonance (NMR) chemical shifts are among the most accurately measurable spectroscopic parameters and are closely correlated to protein structure because of their dependence on the local electronic environment. The precise nature of this correlation remains largely unknown. Accurate prediction of chemical shifts from existing structures’ atomic co-ordinates will permit ...

using the computational methods, the interaction effect of tyrosine amino acid on graphene wasinvestigated. for this purpose, the density functional theory (dft) in the ground state of 6-31gwas used, and the interaction effects of tyrosine on graphene was investigated through attachmentto three different base positions. different parameters such as energy levels, the amount ofchemical shift in ...

We introduce a simple and fast approach for predicting RNA chemical shifts from interatomic distances that performs with an accuracy similar to existing predictors and enables the first chemical shift-restrained simulations of RNA to be carried out. Our analysis demonstrates that the applied restraints can effectively guide conformational sampling toward regions of space that are more consisten...

in this paper geometry optimization of two ionic complexes such as cr042-gly+1, and mo042- gly+i have been carried out at the hf and b3lyp levels oftheory with 6-31g* basis set in the gas phase. moreover, chemical shift andnatural bond of orbital (nbo) of these compounds have been obtainedusing nmr and nbo methods. finally, the obtained theoretical results werecompared with each other.