Surface force measurements and simulations of mussel-derived peptide adhesives on wet organic surfaces

Zachary A. Levine, Michael V. Rapp, Wei Wei, Ryan Gotchy Mullen, Chun Wu, Gul H. Zerze, Jeetain Mittal, J. Herbert Waite, Jacob N. Israelachvili, Joan Emma Shea

Research output: Contribution to journalArticlepeer-review

69 Scopus citations

Abstract

Translating sticky biological molecules-such as mussel foot proteins (MFPs)-into synthetic, cost-effective underwater adhesives with adjustable nano- and macroscale characteristics requires an intimate understanding of the glue's molecular interactions. To help facilitate the next generation of aqueous adhesives, we performed a combination of surface forces apparatus (SFA) measurements and replicaexchange molecular dynamics (REMD) simulations on a synthetic, easy to prepare, Dopa-containing peptide (MFP-3s peptide), which adheres to organic surfaces just as effectively as its wild-type protein analog. Experiments and simulations both show significant differences in peptide adsorption on CH3-terminated (hydrophobic) and OH-terminated (hydrophilic) self-assembled monolayers (SAMs), where adsorption is strongest on hydrophobic SAMs because of orientationally specific interactions with Dopa. Additional umbrella-sampling simulations yield free-energy profiles that quantitatively agree with SFA measurements and are used to extract the adhesive properties of individual amino acids within the context of MFP-3s peptide adhesion, revealing a delicate balance between van der Waals, hydrophobic, and electrostatic forces.

Original languageEnglish (US)
Pages (from-to)4332-4337
Number of pages6
JournalProceedings of the National Academy of Sciences of the United States of America
Volume113
Issue number16
DOIs
StatePublished - Apr 19 2016

All Science Journal Classification (ASJC) codes

  • General

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