Energies of Polypeptides: Theoretical Conformational Study of Polyglycine Using Quantum Mechanical Partitioning

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 co...

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Veröffentlicht in:	Proceedings of the National Academy of Sciences - PNAS 1978-05, Vol.75 (5), p.2071-2075
Hauptverfasser:	Scheiner, Steve, Kern, C. William
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemical bonding Coordinate systems Formamides Glycine Hydrogen Hydrogen Bonding Hydrogen bonds Mathematical minima Molecules Oxygen Peptides Protein Conformation Protons Quantum mechanics Thermodynamics
Online-Zugang:	Volltext
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