Molecular mechanics of dihydroxyphenylalanine at a silica interface

Zhao Qin, Markus Buehler

Research output: Contribution to journalArticle

23 Scopus citations

Abstract

L-3,4-dihydroxyphenylalanine (DOPA) is an amazing biological glue secreted by marine mussels. Through enhanced sampling molecular dynamics, here we demonstrate that proteins with DOPA residues have a strong affinity to a silica surface with an interfacial strength of several hundreds of thousand N/cm 2. The mechanism of such strong adhesion is a pair of hydrogen bonds that forms between DOPA and the substrate, enabling enhanced cooperativity as the DOPA residue lays flat on top the surface. Our predicted adhesion force (743 pN) agrees well with experimental measurements (847 ± 157 pN), including the orientation of the DOPA residue on the surface.

Original languageEnglish (US)
Article number083702
JournalApplied Physics Letters
Volume101
Issue number8
DOIs
StatePublished - Aug 20 2012
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)

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