title: Atomistic simulation of hydrophobin HFBII conformation in aqueous and fluorous media and at the water/vacuum interface.
abstract: Hydrophobins are proteins of interest for numerous applications thanks to their unique conformational and surface properties and their ability to self-assemble at interfaces. Here we report fully atomistic molecular mechanics and molecular dynamics results together with circular dichroism experimental data, aimed to study the conformational properties of the hydrophobin HFBII in a fluorinated solvent in comparison with a water solution and/or at an aqueous/vacuum interface. Both the atomistic simulations and the circular dichroism data show the remarkable structural stability of HFBII at all scales in all these environments, with no significant structural change, although a small cavity is formed in the fluorinated solvent. The combination of theoretical calculations and circular dichroism data can describe in detail the protein conformation and flexibility in different solvents and/or at an interface, and constitutes a first step towards the study of their self-assembly.
authors.affiliation: Dipartimento di Chimica, Materiali ed Ingegneria Chimica "Giulio Natta", Politecnico di Milano, Via L. Mancinelli 7, 20131 Milano, Italy; Unità Politecnico, INSTM, Piazza Leonardo da Vinci 32, 20133 Milano, Italy. Electronic address: giuseppina.raffaini@polimi.it.
authors.forename: Giuseppina
authors.initials: G
authors.lastname: Raffaini
authors.affiliation: VTT Technical Research Centre of Finland Ltd., Biologinkuja 7, Espoo, Finland. Electronic address: roberto.milani@vtt.fi.
authors.forename: Roberto
authors.initials: R
authors.lastname: Milani
authors.affiliation: Dipartimento di Chimica, Materiali ed Ingegneria Chimica "Giulio Natta", Politecnico di Milano, Via L. Mancinelli 7, 20131 Milano, Italy; Unità Politecnico, INSTM, Piazza Leonardo da Vinci 32, 20133 Milano, Italy.
authors.forename: Fabio
authors.initials: F
authors.lastname: Ganazzoli
authors.affiliation: Dipartimento di Chimica, Materiali ed Ingegneria Chimica "Giulio Natta", Politecnico di Milano, Via L. Mancinelli 7, 20131 Milano, Italy; Unità Politecnico, INSTM, Piazza Leonardo da Vinci 32, 20133 Milano, Italy; Laboratory of Nanostructured Fluorinated Materials (NFMLab), Dipartimento di Chimica, Materiali ed Ingegneria Chimica "Giulio Natta", Politecnico di Milano, Via L. Mancinelli 7, 20131 Milano, Italy.
authors.forename: Giuseppe
authors.initials: G
authors.lastname: Resnati
authors.affiliation: Dipartimento di Chimica, Materiali ed Ingegneria Chimica "Giulio Natta", Politecnico di Milano, Via L. Mancinelli 7, 20131 Milano, Italy; Unità Politecnico, INSTM, Piazza Leonardo da Vinci 32, 20133 Milano, Italy; VTT Technical Research Centre of Finland Ltd., Biologinkuja 7, Espoo, Finland; Laboratory of Nanostructured Fluorinated Materials (NFMLab), Dipartimento di Chimica, Materiali ed Ingegneria Chimica "Giulio Natta", Politecnico di Milano, Via L. Mancinelli 7, 20131 Milano, Italy. Electronic address: pierangelo.metrangolo@polimi.it.
authors.forename: Pierangelo
authors.initials: P
authors.lastname: Metrangolo
mesh_terms: D005461:Fluorine / Q000737:chemistry*; D005656:Fungal Proteins / Q000737:chemistry* / Q000235:genetics; D015870:Gene Expression; D054879:Halogenation; D057927:Hydrophobic and Hydrophilic Interactions; D056004:Molecular Dynamics Simulation; D010100:Oxygen / Q000737:chemistry*; D011487:Protein Conformation; D011994:Recombinant Proteins / Q000737:chemistry / Q000235:genetics; D013499:Surface Properties; D014242:Trichoderma / Q000737:chemistry* / Q000235:genetics / Q000378:metabolism; D014867:Water / Q000737:chemistry*
chemical_list: D005656:Fungal Proteins; D011994:Recombinant Proteins; D014867:Water; D005461:Fluorine; D010100:Oxygen
keywords: Circular dichroism; Computer simulations; Hydrophobin; Molecular dynamics; Protein conformation