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Adsorption of catechol on a wet silica surface: density functional theory study

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Abstract

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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Acknowledgments

This research was supported by the Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Education, Culture, Sports, Science, and Technology (2010-0026100 and 2009-0071412). JJ thanks Prof. Nagase for being supportive and inspirational over the years.

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Authors and Affiliations

  1. Department of Nanomaterials Engineering, Pusan National University, Miryang, 627-706, Republic of Korea

    Shabeer Ahmad Mian & Joonkyung Jang

  2. Department of Physics, Applied Physics, and Astronomy, Rensselaer Polytechnic Institute, Troy, NY, 12180, USA

    Xingfa Gao

  3. Department of Theoretical and Computational Molecular Science, Institute for Molecular Science, Myodaiji, Okazaki, 444-8585, Japan

    Shigeru Nagase

Authors
  1. Shabeer Ahmad Mian
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  2. Xingfa Gao
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  3. Shigeru Nagase
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  4. Joonkyung Jang
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Correspondence to Joonkyung Jang.

Additional information

Dedicated to Professor Shigeru Nagase on the occasion of his 65th birthday and published as part of the Nagase Festschrift Issue.

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Mian, S.A., Gao, X., Nagase, S. et al. Adsorption of catechol on a wet silica surface: density functional theory study. Theor Chem Acc 130, 333–339 (2011). https://doi.org/10.1007/s00214-011-0982-0

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  • DOI: https://doi.org/10.1007/s00214-011-0982-0

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