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Journal Article

The conformational space of a flexible amino acid at metallic surfaces

MPS-Authors
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Maksimov,  D.
Fritz Haber Institute of the Max Planck Society;
Simulations from Ab Initio Approaches, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

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Rossi,  M.
Fritz Haber Institute of the Max Planck Society;
Simulations from Ab Initio Approaches, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

External Ressource
Fulltext (public)

qua.26369.pdf
(Publisher version), 15MB

Supplementary Material (public)

qua26369-sup-0001-supinfo.pdf
(Supplementary material), 12MB

Citation

Maksimov, D., Baldauf, C., & Rossi, M. (2021). The conformational space of a flexible amino acid at metallic surfaces. International Journal of Quantum Chemistry, 121(3): e26369. doi:10.1002/qua.26369.


Cite as: http://hdl.handle.net/21.11116/0000-0006-A1B0-C
Abstract
In interfaces between inorganic and biological materials relevant for technological applications, the general challenge of structure determination is exacerbated by the high flexibility of bioorganic components, chemical bonding, and charge rearrangement at the interface. In this paper, we investigate a chemically complex building block, namely, the arginine (Arg) amino acid interfaced with Cu, Ag, and Au (111) surfaces. We investigate how the environment changes the accessible conformational space of this amino acid by building and analyzing a database of thousands of structures optimized with the Perdew‐Burke‐Ernzerhof (PBE) functional, including screened pairwise van der Waals interactions. When in contact with metallic surfaces, the accessible space for Arg is dramatically reduced, while the one for Arg‐H+ is instead increased if compared to the gas phase. This is explained by the formation of strong bonds between Arg and the surfaces and by their absence and charge screening on Arg‐H+ upon adsorption. We also observe protonation‐dependent stereoselective binding of the amino acid to the metal surfaces: Arg adsorbs with its chiral Cα H center pointing H away from the surfaces, while Arg‐H+ adsorbs with H pointing toward the surface.