title: Energy Landscapes and Global Optimization of Self-Assembling Cyclic Peptides.
abstract: 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.
authors.affiliation: School of Chemistry, University of Birmingham , Edgbaston, Birmingham, B15 2TT, United Kingdom.
authors.forename: Mark T
authors.initials: MT
authors.lastname: Oakley
authors.affiliation: School of Chemistry, University of Birmingham , Edgbaston, Birmingham, B15 2TT, United Kingdom.
authors.forename: Roy L
authors.initials: RL
authors.lastname: Johnston