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Numerical characterization of the conformation of cyclic peptides and its application
Author(s) -
Liu Xiaoqing,
Xiu Zhilong,
Li Xiaohui
Publication year - 2007
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20744
Subject(s) - cyclic peptide , eigenvalues and eigenvectors , euclidean geometry , sequence (biology) , chemistry , characterization (materials science) , peptide , computational chemistry , mathematics , physics , materials science , geometry , nanotechnology , biochemistry , quantum mechanics
Many classes of functional cyclic peptide molecules are determined by experimental techniques, but few similarities of cyclic peptides are detectable. We propose three numerical characterizations of conformations of cyclic peptides. By incorporating the information on atomic coordinates of cyclic peptides, the coordinates are transformed into a characteristic sequence. Then we calculate its center of gravity, the eigenvalues of its Euclidean and L / L matrices, and regard them as descriptors to numerically characterize the conformations of cyclic peptides. Finally, the method is tested by analyzing the similarities of cyclic peptides presented in Table 1. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007