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Finding crystal structures of peptides by random search and evolutionary algorithms
Author(s) -
Immirzi Attilio,
Erra Loredana,
Tedesco Consiglia
Publication year - 2009
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889809025138
Subject(s) - crossover , diffraction , crystal structure , powder diffraction , lattice (music) , algorithm , space (punctuation) , genetic algorithm , computer science , simple (philosophy) , x ray crystallography , crystallography , materials science , chemistry , physics , optics , artificial intelligence , machine learning , philosophy , epistemology , acoustics , operating system
Structures of crystalline peptides can be established using a special computer program, PTRY , which needs only limited diffraction data, the lattice constants, space group and primary structure. Crystal structures can be found by doing a random search in the internal‐coordinate space and `combinations' among the plausible solutions found according to the genetic rules (crossover and mutation). PTRY , which also performs structural refinement, is simple and user friendly. Because only limited diffraction data are needed, data from powder diffraction spectra could be used, as well as single‐crystal data.