Proton NMR Chemical Shift Behavior of Hydrogen-Bonded Amide Proton of Glycine-Containing Peptides and Polypeptides as Studied by ab initio MO Calculation

Proton NMR Chemical Shift Behavior of Hydrogen-Bonded Amide Proton of Glycine-Containing Peptides and Polypeptides as Studied by ab initio MO Calculation

Abstract: NMR chemical shifts of the amide proton of a supermolecule, an Nmethylacetamide hydrogen-bonded with a formamide, were calculated as functions of hydrogen-bond length RN…O and hydrogen-bond angles by FPT-GIAO method within the framework of HF/STO 6-31++G(d,p) ab initio MO method. The...

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Bibliographic Details
Main Authors: I. Ando, S. Kuroki, K. Yamauchi, S. Hori
Format: Article
Language:English
Published: MDPI AG 2002-08-01
Series:International Journal of Molecular Sciences
Subjects:
NMR chemical shift/ ab initio MO/ hydrogen bond/ peptides/ polypeptides/ glycine residue
Online Access:http://www.mdpi.com/1422-0067/3/8/907/

Internet

http://www.mdpi.com/1422-0067/3/8/907/

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