Multiple PEG Chains Attached onto the Surface of a Helix Bundle: Conformations and Implications

Elham Hamed, Dan Ma, Sinan Keten*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

11 Scopus citations


We investigate the conformations of multiple poly ethylene glycol (PEG) chains conjugated to the exterior surface of a three-helix coiled coil using all-atomistic molecular dynamics simulations in an explicit solvent. Our simulations indicate that the helical content and coiled coil configuration of the peptide assembly are preserved at low degrees of polymerization. We observe that the conjugated PEG chains form a mushroomlike protective shell around the coiled coil, where the scaling of radius of gyration of PEG with molecular weight further confirms minimal steric hindering between chains. Our simulations suggest that conjugation of low-molecular weight polymers to coiled coils at densities approaching one conjugate per heptad does not induce unfolding, and in contrast may be a viable means to further improve compatibility and stability in biomaterials and drug delivery applications.

Original languageEnglish (US)
Pages (from-to)79-84
Number of pages6
JournalACS Biomaterials Science and Engineering
Issue number2
StatePublished - Feb 9 2015


  • coiled coils
  • drug delivery
  • molecular dynamics
  • polymer¯peptide conjugates
  • self-assembly

ASJC Scopus subject areas

  • Biomaterials
  • Biomedical Engineering


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