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Article
Energies of Polypeptides: Theoretical Conformational Study of Polyglycine Using Quantum Mechanical Partitioning
Proceedings of the National Academy of Sciences (1978)
  • Steve Scheiner, Utah State University
  • C. W. Kern
Abstract

A method is developed for evaluating the total energy of polypeptides based on a combination of quantum mechanical and empirical potentials. Adjacent and nonadjacent peptide units are allowed to interact through these respective means. Our hybrid procedure is applied to a study of polyglycine and compared to the results obtained by the method of Scheraga and coworkers. We find the alpha helical conformation of a single strand of polyglycine to be most stable in vacuo. Other less-stable configurations include the 3(10) helix, the 2(7) ribbon structure, and the fully extended conformation.

Keywords
  • Polypeptides,
  • polyglycine,
  • quantum mechanical partitioning
Disciplines
Publication Date
1978
Citation Information
Steve Scheiner and C. W. Kern. "Energies of Polypeptides: Theoretical Conformational Study of Polyglycine Using Quantum Mechanical Partitioning" Proceedings of the National Academy of Sciences Vol. 75 (1978)
Available at: http://works.bepress.com/steve_scheiner/263/