Empirical modeling of the peptide amide I band IR intensity in water solution


An empirical correction to amide group vacuum force fields is proposed in order to account for the influence of the aqueous environment on the CvO stretching vibration ~amide I!. The dependence of the vibrational absorption spectral intensities on the geometry is studied with density functional theory methods at the BPW91/6-31G** level for N-methyl… (More)


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