Istituto dei materiali per l'elettronica ed il magnetismo     
Catellani A. Ab initio simulation of complex hybrid systems. In: ANIS1 - ANIS1 -- ALP NANOBIO INTERNATIONAL SCHOOL 1st International Winter School on Nano and Biotechnology (Vipiteno (IT), 26 - 30 Gennaio 2009).
In this talk I will try to show how ab initio methods may provide a valuable tool to complement the experiment. After a short elementary outline of the methodology, I will focus on two test cases selected as examples of systems of potential interest for biosensors. The first one is taken from surface physics, and is related to the microscopic understanding of molecular functionalization of different compound semiconductor surfaces [1-3]. The other example describes a theoretical experiment of the interaction of a serine b-sheet on an Au(111) surface in water: there is indeed a rather poor understanding of the underlying physical principles that govern the selective interaction between a protein and a surface. Our ab initio molecular dynamics simulations reveal the nature of the protein-gold interaction and the role of the hydration layer, allowing us to verify the capability of the protein to feel the atomistic structure of the surface [4]. Acknowledgements: Computational resources were provided by CINECA through the CNR-INFM "Iniziativa Calcolo Parallelo , the Juelich Computational Facilities, and the DEISA-project PSI-WAT. This work was supported by MIUR through the project FIRB:Latemar, EUFP6 through the project PROSURF, FP6-NEST-028331, and by the nanoLICHT project within the EU-FP6 ERANET initiative "NanoSci-ERA: NanoScience in the European Research Area" [1] A. Catellani and G. Cicero, J. Phys. D: Appl. Phys., 40, 6215 (2007) [2] A. Terentjevs, G. Cicero, and A. Catellani, preprint available [3] A. Calzolari, and A. Catellani , J. Phys. Chem C submitted (oct 2008) [4] S. Corni, A. Calzolari, F. Iori, C. Cavazzoni, R. di Felice, G. Cicero and A. Catellani, preprint available.
Subject Ab initio methods

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