Ab initio structure determination of a peptide beta-turn from powder X-ray diffraction data (August, pg 1460, 2001)

Research output: Contribution to journalArticle


  • E Tedesco
  • Giles Turner
  • KMP Raja
  • P Balaram

Colleges, School and Institutes


Ab initio crystal structure determination of the peptide Piv-Pro-Gly-NHMe directly from powder X-ray diffraction data, using the genetic algorithm technique for structure solution, has allowed the complete structural characterization of the Type II beta -turn conformation and the intermolecular interactions in this structure, and highlights the opportunities that now exist for structure determination of peptide systems when single crystals appropriate for single crystal X-ray diffraction experiments cannot be prepared.


Original languageEnglish
JournalChemical Communications
Issue number24
Publication statusPublished - 1 Dec 2001