Solution NMR of Paramagnetic Molecules: Applications to metallobiomolecules and models

  title={Solution NMR of Paramagnetic Molecules: Applications to metallobiomolecules and models},
  author={Ivano Bertini and Claudio Luchinat and Giacomo Parigi},
Nuclear Magnetic Resonance Spectroscopy of Endohedral Metallofullerenes with Paramagnetic Metal Ions: Structure Elucidation and Magnetic Anisotropy
Paramagnetic NMR spectroscopy of EMFs with paramagnetic metal ions can deliver information on the structural and magnetic properties of EMFs. For a series of Ce-EMFs, analysis of the temperature
Structural studies of proteins by paramagnetic solid-state NMR spectroscopy.
Curie-type paramagnetic NMR relaxation in the aqueous solution of Ni(II).
The Curie-type contribution to the pNMR relaxation rate is reported, for the first time, using QM calculations together with Redfield relaxation theory, and the isotropic hyperfine coupling as well as nuclear shielding values agree well with experimental measurements.
NMR methods for characterising protein structure in solution and solid state
Unpaired electrons give rise to spatially dependent paramagnetic phenomena observable by NMR spectroscopy which can be utilised for molecular structure determination. Paramagnetic lanthanide
Predicting the paramagnet-enhanced NMR relaxation of H2 encapsulated in endofullerene nitroxides by density-functional theory calculations
The structure and nuclear magnetic resonance (NMR) spectroscopic properties of some dihydrogen endofullerene nitroxides are investigated by means of density-functional theory (DFT) calculations and relaxation by Fermi contact and Curie mechanisms is predicted to be negligible.
Hyperfine effects in the nuclear magnetic resonance of paramagnetic molecules
Paramagnetic, or open-shell, systems are often encountered in the context of metalloproteins, and they are also an essential part of molecular magnets. Nuclear magnetic resonance (NMR) spectroscopy
Calculations of nuclear magnetic shielding in paramagnetic molecules
We propose and evaluate first principles methods for calculating the nuclear shielding tensor in open-shell, paramagnetic molecules, dealing with the case of small spin–orbit coupling that, in turn,
Paramagnetic constraints: an aid for quick solution structure determination of paramagnetic metalloproteins
Paramagnetism-based constraints for the solution structure determination of metal-containing proteins are introduced and analyzed theoretically to emphasize the amount of information that they