Influence of solvent in controlling peptide−surface interactions

Daniel A. Cannon, Nurit Ashkenazi, Tell Tuttle

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

Protein binding to surfaces is an important phenomenon in biology and in modern technological applications. Extensive experimental and theoretical research has been focused in recent years on revealing the factors that govern binding affinity to surfaces. Theoretical studies mainly focus on examining the contribution of the individual amino acids or, alternatively, the binding potential energies of the full peptide, which are unable to capture entropic contributions and neglect the dynamic nature of the system. We present here a methodology that involves the combination of nonequilibrium dynamics simulations with strategic mutation of polar residues to reveal the different factors governing the binding free energy of a peptide to a surface. Using a gold-binding peptide as an example, we show that relative binding free energies are a consequence of the balance between strong interactions of the peptide with the surface and the ability for the bulk solvent to stabilize the peptide.
LanguageEnglish
Pages3944-3949
Number of pages6
JournalJournal of Physical Chemistry Letters
Volume6
Issue number19
DOIs
Publication statusPublished - 16 Sep 2015

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Peptides
Free energy
Potential energy
Gold
Amino acids
Amino Acids
Computer simulation

Keywords

  • steered molecular dynamics
  • surface binding
  • peptide surfaces
  • solvent stabilization
  • binding free energy

Cite this

Cannon, Daniel A. ; Ashkenazi, Nurit ; Tuttle, Tell. / Influence of solvent in controlling peptide−surface interactions. In: Journal of Physical Chemistry Letters. 2015 ; Vol. 6, No. 19. pp. 3944-3949.
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Influence of solvent in controlling peptide−surface interactions. / Cannon, Daniel A.; Ashkenazi, Nurit; Tuttle, Tell.

In: Journal of Physical Chemistry Letters, Vol. 6, No. 19, 16.09.2015, p. 3944-3949.

Research output: Contribution to journalArticle

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AU - Ashkenazi, Nurit

AU - Tuttle, Tell

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