A theory of nuclear magnetic resonance (NMR) in graphene is presented. The canonical form of the electron-nucleus hyperfine interaction is strongly modified by the linear electronic dispersion. The NMR shift and spin-lattice relaxation time are calculated as a function of temperature, chemical potential, and magnetic field, and three distinct regimes are identified: Fermi-, Dirac-gas, and extre...

Calculations suggest that some carbon chemical shifts in proteins should have large ring current shifts (> 1 ppm). We present 13C, 15N and 1H assignments for cytochrome C2 from Rhodospirillum rubrum, compare these with shifts for other cytochromes c, and show that the calculated ring current shifts are similar to experimentally observed shifts, but that there remain substantial conformation-dep...

We report chemical shift assignments of the drug-resistant S31N mutant of M218-60 determined with magic angle spinning (MAS) 3D spectra acquired with a 15N-13C ZF-TEDOR transfer followed by 13C-13C mixing by RFDR. The MAS spectra reveal two sets of resonances, indicating that the tetramer assembles as a dimer of dimers, similar to the wild type channel. The two sets of chemical shifts are shown...

the 13c chemical shifts for a series of compounds which includes carboxylic acids, aldehydes, ethers, ketones and hydrocarbons were simulated by using the parametric techniques. the observed chemical shifts were related to numerically encoded structural parametes called descriptors. two new electronic descriptors were added to the previous descriptors. ploting of experimental versus calculated ...

Abstract. Chemical shift tensors in 13C solid-state NMR provide valuable localized information on the chemical bonding environment organic matter, and deviations from isotropic static-limit powder line shapes sensitively encode dynamic-averaging or orientation effects. Studies natural abundance require magic-angle spinning (MAS), where analysis must thus focus sidebands. We propose an alternati...

some of the adamantane properties were calculated in this study. chemical shift, free energy ofsolvation, free energy of cavity formation, henry's law constant, and other properties ofadamantane in dry phase, three solvents and three temperatures have been calculated with abinitio method base on density functional theory (dft) at b3lyp/6-31g, b31yp/6-31g*, b3lyp/6-31+g* and b3lyp/6-31++g** leve...

Recoverin, a recently discovered member of the EF-hand protein superfamily, serves as a Ca2+ sensor in vision. A myristoyl or related N-acyl group covalently attached to the amino terminus of recoverin enables it to translocate to retinal disc membranes when the Ca2+ level is elevated. Two-dimensional 1H-13C shift correlation NMR spectra of recoverin containing a 13C-labeled myristoyl group wer...

quaternary ammonium compounds (qacs) are employed both as disinfectants for manual processing lines and surfaces in the food industry, and in human medicine area. qacs also cause cell death by protein denaturation . one of the qac is cetyl trimethyl ammonium bromide (ctab) that appears to rapture the cell membrane. the primary site of action of ctab has been suggested to be the lipid components...

We report the synthesis of atom-specifically 13C-modified building blocks that can be incorporated into DNA via solid phase synthesis to facilitate investigations on structural and dynamic features via NMR spectroscopy. In detail, 6-13C-modified pyrimidine and 8-13C purine DNA phosphoramidites were synthesized and incorporated into a polypurine tract DNA/RNA hybrid duplex to showcase the facile...