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The effects of including (a) implicit solvent in geometry optimizations, (b) conformationally flexible molecules in test sets, and (c) empirical dispersion D3(BJ) on scaling factors for predicting 1H and 13C NMR chemical shifts were explored. Scaling factors with optimizations performed in the gas phase and with a Polarizable Continuum Model (PCM) solvent model were obtained for 12 organic solvents,...
A hybrid sequential molecular mechanics and quantum mechanical approach to modeling cyclic peptides has led to an effective method for predicting their 1 H and 13 C NMR chemical shift values. The method was first developed to predict chemical shifts in chloroform before being adapted to a more peptide friendly solvent, DMSO. Finally the effectiveness of this method was tested in a...
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