Molecular Properties from Combined QM / MM Methods . 2 . Chemical Shifts in Large Molecules

@inproceedings{CuiMolecularPF,
  title={Molecular Properties from Combined QM / MM Methods . 2 . Chemical Shifts in Large Molecules},
  author={Qiang Cui and Martin Karplus}
}
A method for calculating the chemical shielding tensor of any atom with the QM/MM approach has been developed. The method is described and applied to a number of model systems including the water dimer, NMA-water complexes, cytosine monophosphate, paired and stacked nucleic acid bases, imidazole -metal complexes, and 1 ′-deoxyribose-metal ion complexes. The results demonstrate that with an appropriate QM/ MM partition, good descriptions of the environmental effects on chemical shift tensors are… CONTINUE READING