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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.
Original language | English |
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Pages (from-to) | 1810–1816 |
Number of pages | 7 |
Journal | Journal of Chemical Theory and Computation |
Volume | 10 |
Issue number | 4 |
Early online date | 25 Feb 2014 |
DOIs | |
Publication status | Published - 8 Apr 2014 |
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Dive into the research topics of 'Energy landscapes and global optimization of self-assembling cyclic peptides'. Together they form a unique fingerprint.Projects
- 1 Finished
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Simulation of Self-Assembly (Via Cambridge)
Johnston, R. (Principal Investigator)
Engineering & Physical Science Research Council
1/10/10 → 30/09/15
Project: Research Councils