Energies of polypeptides: theoretical conformational study of polyglycine using quantum mechanical partitioning. | Zendy

Steve Scheiner | Zendy; C. W. Kern | Zendy

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Energies of polypeptides: theoretical conformational study of polyglycine using quantum mechanical partitioning.

Author(s) -

Steve Scheiner,

C. W. Kern

Publication year - 1978

Publication title -

proceedings of the national academy of sciences

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 5.011

H-Index - 771

eISSN - 1091-6490

pISSN - 0027-8424

DOI - 10.1073/pnas.75.5.2071

Subject(s) - ribbon , quantum , quantum chemical , chemistry , computational chemistry , crystallography , chemical physics , thermodynamics , materials science , physics , molecule , quantum mechanics , organic chemistry , composite material

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.

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