An ab initio quantum chemical investigation of 43Ca NMR interaction parameters for the Ca2+ sites in organic complexes and in metalloproteins.


We have carried out an extensive ab initio quantum chemical (QC)43Ca NMR study on a series of Ca-O organic compounds and three different Ca-bound proteins and found that the HF/6-31G* level of function can reliably predict 43Ca NMR interaction parameters (delta(iso) and chi(q)), especially for organic solids. This QC study finds correlations between Ca-O… (More)
DOI: 10.1021/jp801015y


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