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Energy calculations on helical polypeptides: Structure of polyglycine II
Author(s) -
Balaji V. N.
Publication year - 1981
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560200206
Subject(s) - chemistry , helix (gastropod) , crystallography , hydrogen bond , diffraction , molecule , physics , ecology , organic chemistry , snail , optics , biology
Single chain and packing energy calculations have been made on polyglycine (threefold and fourfold helical structures) with interchain NH…O hydrogen bonds. In conformation A of polyglycine, in which the NH groups point away from the helix axis and the CO groups are nearer to the helix axis, the conformational energy is nearly the same for threefold and fourfold structures. However, the minimum energy conformation corresponds to a threefold structure of polyglycine with peptide configurations in conformation B in which the CO groups point away from the helix axis and NH groups are nearer to the helix axis. This structure is consistent with the polyglycine II x‐ray diffraction data.