Energy landscapes and global optimization of self-assembling cyclic peptides

Mark Oakley, R.L. Johnston

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)
248 Downloads (Pure)


Self-assembled cyclic peptide nanotubes have attracted much attention because of their antimicrobial properties. Here, we present calculations on the formation of cyclic peptide dimers using basin-hopping and discrete path sampling. We present an analysis of the basin-hopping move sets that most efficiently explore the conformations of cyclic peptides. Group rotation moves, in which sections of the ring are rotated as a rigid body, are the most effective for cyclic peptides containing up to 20 residues. For cyclic peptide dimers, we find that a combination of group rotation intramolecular moves and rigid body intermolecular moves performs well. Discrete path sampling calculations on the cyclic peptide dimers show significant differences in the dimerization of hexa- and octapeptides.
Original languageEnglish
Pages (from-to)1810–1816
Number of pages7
JournalJournal of Chemical Theory and Computation
Issue number4
Early online date25 Feb 2014
Publication statusPublished - 8 Apr 2014


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