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Structure Determination of an Oligopeptide Directly from Powder Diffraction Data
Author(s) -
Tedesco Emilio,
Turner Giles W.,
Harris Kenneth D. M.,
Johnston Roy L.,
Kariuki Benson M.
Publication year - 2000
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/1521-3773(20001215)39:24<4488::aid-anie4488>3.0.co;2-b
Subject(s) - oligopeptide , hypersurface , powder diffraction , diffraction , minification , materials science , crystallography , space (punctuation) , mathematics , physics , chemistry , computer science , pure mathematics , optics , peptide , mathematical optimization , nuclear magnetic resonance , operating system
A direct‐space strategy , in which global optimization is carried out on the R wp hypersurface using a genetic algorithm combined with local minimization of R wp , has been used to solve the crystal structure of the oligopeptide Phe‐Gly‐Gly‐Phe directly from powder X‐ray diffraction data.