Journal
THEORETICAL CHEMISTRY ACCOUNTS
Volume 130, Issue 2-3, Pages 333-339Publisher
SPRINGER
DOI: 10.1007/s00214-011-0982-0
Keywords
Mussel adhesion; Catechol; Silica; Water; Density functional theory
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Funding
- National Research Foundation of Korea (NRF)
- Ministry of Education, Culture, Sports, Science, and Technology [2010-0026100, 2009-0071412]
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Marine mussel proteins adhere permanently to diverse wet surfaces via their catechol (1, 2-dihydroxybenzene) functionality. To elucidate the molecular mechanism underlying this water-resistant adhesion, we performed density functional theory calculations for the competitive adsorption of catechol and water on a wet silica surface. Results show the energetic spontaneity of the reaction; catechol displaces water molecules and adheres directly to the surface. This result was subsequently corroborated by our molecular dynamics simulation.
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