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Article
Quantum Mechanical Partitioning of the Energies of Polypeptides: Conformational Study of Polyglycine
Journal of the American Chemical Society
  • Steve Scheiner, Utah State University
  • C. W. Kern, Ohio State University
Document Type
Article
Publication Date
11-1-1978
Publisher
American Chemical Society
Disciplines
Abstract
The total energy of a polypeptide is partitioned into the interaction energies between pairs of residues. The interactions between adjacent residues are evaluated by quantum mechanical methods. An empirical hydrogen bond potential based on the quantum mechanical interaction between amide units is formulated and used to calculate the interaction energy between nonadjacent residues. This treatment is used to study regular helical conformations of an isolated single strand of polyglycine. The a: helix is found most stable while the 310 and 27 helices are also low-energy structures. The calculated results are compared to those obtained via classical partitioning procedures as well as experiment.
Comments
Originally published in the Journal of the American Chemical Society by the American Chemical Society . Publisher’s PDF available through remote link. DOI: 10.1021/ja00492a017
Citation Information
Quantum Mechanical Partitioning of the Energies of Polypeptides: Conformational Study of Polyglycine S. Scheiner and C. W. Kern J. Am. Chem. Soc., 1978 100 (24), 7539-7548.