Paper Citing NAMD - Abstract
Giussani, Lara; Fois, Ettore; Gianotti, Enrica; Tabacchi, Gloria; Gamba, Aldo; Coluccia, Salvatore
On the Compatibility Criteria for Protein Encapsulation inside Mesoporous Materials
CHEMPHYSCHEM, 11:1757-1762, JUN 7 2010
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.
