Adsorption of Modified Arg, Lys, Asp, and Gln to Dry and Hydrated ZnO Surface: A Density Functional Theory Study.
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(101̅0) 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.
ENEA Italian National Agency for New Technologies , Energy and Sustainable Economic Development, C.R. Casaccia, Via Anguillarese, 301, I-00123 Rome, Italy.|Department of Physics, NAST Centre c/o University of "Tor Vergata" , Via della Ricerca Scientifica, 1, I-00133 Rome, Italy.|Center for Nanophase Materials Sciences, Oak Ridge National Laboratory , P.O. Box 2008, Oak Ridge, Tennessee 37831, United States.
Francesco
F
Buonocore
ENEA Italian National Agency for New Technologies , Energy and Sustainable Economic Development, C.R. Casaccia, Via Anguillarese, 301, I-00123 Rome, Italy.|Department of Physics, NAST Centre c/o University of "Tor Vergata" , Via della Ricerca Scientifica, 1, I-00133 Rome, Italy.|Center for Nanophase Materials Sciences, Oak Ridge National Laboratory , P.O. Box 2008, Oak Ridge, Tennessee 37831, United States.
Caterina
C
Arcangeli
Department of Fundamental and Applied Sciences for Engineering, University of Rome "La Sapienza" , Via A. Scarpa 14-16, I-00161 Rome, Italy.
Fabrizio
F
Gala
Department of Fundamental and Applied Sciences for Engineering, University of Rome "La Sapienza" , Via A. Scarpa 14-16, I-00161 Rome, Italy.
Giuseppe
G
Zollo
ENEA Italian National Agency for New Technologies , Energy and Sustainable Economic Development, C.R. Casaccia, Via Anguillarese, 301, I-00123 Rome, Italy.|Department of Physics, NAST Centre c/o University of "Tor Vergata" , Via della Ricerca Scientifica, 1, I-00133 Rome, Italy.
Massimo
M
Celino
D000327:Adsorption; D001120:Arginine / Q000737:chemistry*; D001224:Aspartic Acid / Q000737:chemistry*; D005973:Glutamine / Q000737:chemistry*; D008239:Lysine / Q000737:chemistry*; D008956:Models, Chemical; D056004:Molecular Dynamics Simulation; D014867:Water / Q000737:chemistry*; D015034:Zinc Oxide / Q000737:chemistry*
D014867:Water; D005973:Glutamine; D001224:Aspartic Acid; D001120:Arginine; D008239:Lysine; D015034:Zinc Oxide