Energy landscapes and global optimization of self-assembling cyclic peptides
Research output: Contribution to journal › Article › peer-review
Colleges, School and Institutes
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.
|Number of pages||7|
|Journal||Journal of Chemical Theory and Computation|
|Early online date||25 Feb 2014|
|Publication status||Published - 8 Apr 2014|