A computational perspective of hydrophobins through molecular dynamics simulations

M. Patra, Nana Munck, Arja Paananen, Kirsi Tappura, M. Karttunen, I. Vattulainen

    Research output: Chapter in Book/Report/Conference proceedingConference abstract in proceedingsScientific

    Abstract

    Hydrophobins are small (amphiphilic) proteins specific to filamentous fungi (~100 amino acids residues). They are among the most surface active molecules, being responsible for the formation of hydrophobic surfaces found in spores and fruiting bodies [1], for example. Hydrophobins are further highly intriguing as form foaming agents, a property which has been recognized by the beer industry. Their ability to self-assemble on the surfaces further offers new ideas for many applications in the field of nanostructured surface materials. In the present work [2], we employ extensive molecular dynamics simulations to examine structural aspects of the HFBII hydrophobin, whose crystal structure has been determined very recently [3]. We investigate how the structure of HFBII depends on the conditions used, including both hydrophilic and hydrophobic environments as well as cases where the hydrophobin has placed itself to a water-oil interface. Further, we study the self-assembly process that is expected to be rather different from previous suggestions due to the disulfide bridge network found in Ref. [3]. Implications of our findings are discussed. [1] H. A. B. Wösten and M. L. de Vocht, Biochim. Biophys. Acta 1469 (2000) 79. [2] M. Patra, N. Munck, A. Paananen, K. Tappura, M. Karttunen, and I. Vattulainen (to be submitted). [3] J. Hakanpää, A. Paananen, S. Askolin, T. Nakari-Setälä, T. Parkkinen, M. Penttilä, M. B. Linder, and J. Rouvinen, J. Biol. Chem. 279 (2004) 534.
    Original languageEnglish
    Title of host publicationProceedings of the XXXVIII Annual Conference of The Finnish Physical Society. Oulu, Finland, 18 - 20 March 2004. University of Oulu. Report Series in Physical Sciences : 25
    PublisherUniversity of Oulu
    Pages269
    Number of pages1
    ISBN (Electronic)951-42-7287-0
    ISBN (Print)951-42-7129-7
    Publication statusPublished - 2004

    Publication series

    SeriesReport Series in Physical Sciences
    Number25
    ISSN1239-4327

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