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

    55 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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