Istituto dei materiali per l'elettronica ed il magnetismo     
Calzolari A., Corni S., Di Felice R., Cicero G., Catellani A. Ab initio simulations of protein surface interactions mediated by water. In: ECOSS25 - The 25 European Conference on Surface Science (Liverpool (UK), 27 Luglio - 1 Agosto 2008).
Recent combinatorial biotechnologies have shown that the molecular recognition capability of proteins can be specifically oriented toward inorganic surfaces. However, at present the principles regulating protein-surface interactions are poorly understood. In addition, the exact role of the water molecules belonging to the protein solvation shell in the process of protein-surface interaction is unknown. The comprehension of the microscopic mechanisms that regulate protein-surface interaction, and the description of the protein hydration layer structure close to the surface would foster several technological applications, ranging from biomaterials to nanobioelectronics. In order to address some of the afore mentioned problems, we present a first-principle description of the interaction between a prototype protein molecule (serin-based beta-sheet) and a gold surface, by explicitly taking into account the hydration layer in a liquid environment surrounding the molecule and the surface. In particular, we perform extensive (several ps) ab initio molecular dynamics simulations at finite temperature, using plane-wave Density Functional Theory. Our results on the microscopic structure of the hydration layer, and its modifications induced by confinement effects close to the gold surface unravel the role of the interfacial water in facilitating peptide adsorption.
Subject PSI

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