Ab         initio modeling of protein/biomaterial interactions: competitive adsorption between glycine and water onto hydroxyapatite surfaces

Albert Rimola; Marta Corno; Claudio Marcelo Zicovich-Wilson; Piero Ugliengo

doi:10.1039/B913311A

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Ab initio modeling of protein/biomaterial interactions: competitive adsorption between glycine and water onto hydroxyapatite surfaces†

Albert Rimola,^a Marta Corno,^a Claudio Marcelo Zicovich-Wilson^b and Piero Ugliengo*^a

Author affiliations

* Corresponding authors

^a Dipartimento Chimica IFM, NIS Centre of Excellence and INSTM, University of Torino, Via P. Giuria 7, Torino, Italy
E-mail: piero.ugliengo@unito.it

^b Facultad de Ciencias, Universidad Autónoma del Estado de Morelos, Av. Universidad 1001 Col. Chamilpa, 62209 Cuernavaca (Morelos), México

Abstract

Both glycine and water exhibit a high affinity towards the hydroxyapatite HA surfaces. What happens when they are co-adsorbed at the HA (001) surface? B3LYP periodic calculations reveal that glycine displaces the pre-adsorbed water interacting directly with the HA surface.

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Supplementary files

Acknowledgements; surface models; computational details; absolute energies and fractional coordinates of all optimized structures PDF (1012K)

Additions and corrections

Correction HTM (3K)

Article information

DOI: https://doi.org/10.1039/B913311A
Article type: Communication
Submitted: 03 Jul 2009
Accepted: 14 Aug 2009
First published: 24 Aug 2009

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Phys. Chem. Chem. Phys., 2009,11, 9005-9007

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Ab initio modeling of protein/biomaterial interactions: competitive adsorption between glycine and water onto hydroxyapatite surfaces

A. Rimola, M. Corno, C. M. Zicovich-Wilson and P. Ugliengo, Phys. Chem. Chem. Phys., 2009, 11, 9005 DOI: 10.1039/B913311A

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