QTAIM-Based Characteristic Group Infrared Intensities of Amino Acids and Their Transference to Peptides

Dynamic atomic contributions (DACs) to the infrared intensities of 14 amino acids have been transferred to three peptide molecules, glycylglycine, trialanine, and the melanocyte-inhibiting factor MIF-1, to estimate the infrared intensities of the most strategic peptide bands. The DACs of the amino a...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2016-10, Vol.120 (42), p.8387-8399
Hauptverfasser:	Silva, Arnaldo F, Duarte, Leonardo J, Bruns, Roy E
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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