title: On the compatibility criteria for protein encapsulation inside mesoporous materials.
abstract: The properties of the enzyme pepsin, relevant to its incorporation inside the channels of mesoporous silica materials in the preparation of bioinorganic hybrids, are highlighted by molecular dynamics simulations of aqueous solutions of the protein under conditions optimal for encapsulation in SBA-15. The protein size, shape, flexibility and surface properties are calculated with the aim of deriving general accessibility/compatibility criteria favouring encapsulation inside mesoporous systems.
authors.affiliation: Dipartimento di Chimica IFM and NIS-Centre of Excellence, Università di Torino, via Pietro Giuria 7, 10125 Torino, aly.
authors.forename: Lara
authors.initials: L
authors.lastname: Giussani
authors.forename: Ettore
authors.initials: E
authors.lastname: Fois
authors.forename: Enrica
authors.initials: E
authors.lastname: Gianotti
authors.forename: Gloria
authors.initials: G
authors.lastname: Tabacchi
authors.forename: Aldo
authors.initials: A
authors.lastname: Gamba
authors.forename: Salvatore
authors.initials: S
authors.lastname: Coluccia
mesh_terms: D020134:Catalytic Domain; D056004:Molecular Dynamics Simulation; D010434:Pepsin A / Q000737:chemistry*; D016062:Porosity; D012822:Silicon Dioxide / Q000737:chemistry*
chemical_list: C509969:SBA-15; D012822:Silicon Dioxide; D010434:Pepsin A