|Title||Adsorption of Modified Arg, Lys, Asp, and Gln to Dry and Hydrated ZnO Surface: A Density Functional Theory Study|
|Publication Type||Articolo su Rivista peer-reviewed|
|Year of Publication||2015|
|Authors||Buonocore, F., Arcangeli C., Gala F., Zollo G., and Celino M.|
|Journal||Journal of Physical Chemistry B|
|Keywords||Ab initio calculations, Adsorption, Amino acids, arginine, aspartic acid, Biological molecule, Calculations, Chemical, chemical model, chemistry, Density functional theory, Density functional theory studies, Dispersion-corrected density functional, glutamine, Hydration, Inorganic surfaces, lysine, Models, molecular dynamics, Molecular dynamics simulation, Molecules, Oxide surface, Still missing, Water, Water molecule, Zinc oxide|
The interface of biological molecules with inorganic surfaces has been the subject of several recent studies. Experimentally some amino acids are evidenced to play a critical role in the adhesion and selectivity on oxide surfaces; however, detailed information on how the water molecules on the hydrated surface are able to mediate the adsorption is still missing. Accurate total energy ab initio calculations based on dispersion-corrected density functional theory have been performed to investigate the adsorption of selected amino acids on the hydrated ZnO(101¯0) surface, and the results are presented and discussed in this paper. We have also investigated the role played by water in the determination of the most energetically favorable adsorption configurations of the selected amino acids. We have found that for some amino acids the most energetically favorable configurations involve the deprotonation of the molecule if the water screening is not effective. © 2015 American Chemical Society.
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