Solubility and aggregation of Gly5 in water

Deepti Karandur, Ka Yiu Wong, B. Montgomery Pettitt

Research output: Contribution to journalArticlepeer-review

21 Scopus citations

Abstract

Experimentally, the solubility of oligoglycines in water decreases as its length increases. Computationally, the free energy of solvation becomes more favorable with chain length for short (n = 1-5) oligoglycines. We present results of large scale simulations with over 600 pentaglycines at varying concentrations in explicit solvent to consider the mechanism of aggregation. The solubility limit of Gly5 for the force field used was calculated and compared with experimental values. We find that intermolecular interactions between pentaglycines are favored over interactions between glycine and water, leading to their aggregation. However, the interaction driving peptide associations, liquid-liquid phase separation, are not predominantly hydrogen bonding. Instead, non-hydrogen bonding interactions between partially charged atoms on the peptide backbone allow the formation of dipole-dipole and charge layering correlations that mechanistically stabilize the formation of large, stable peptide clusters.

Original languageEnglish (US)
Pages (from-to)9565-9572
Number of pages8
JournalJournal of Physical Chemistry B
Volume118
Issue number32
DOIs
StatePublished - Aug 14 2014

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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