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 ...

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...

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.

to calculation non-bonded interaction of the [cocl6]3- complex embedded in nano ring, we focus on the single wall boron-nitride b18n18 nano ring. thus, the geometry of b18n18 nano ring has been optimized by b3lyp method with epr-ii (electron paramagnetic resonance) basis set and geometry of the [cocl6]3- complex has been optimized at b3lyp method with aldrich’s vtz basis set and stuttgart rsc 1...