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Insights into the interactions of biomolecules with small gold clusters: a theoretical study from a DFTB perspective

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Abstract

In this study, we highlight the benefits and limits of using density-functional tight-binding (DFTB) with respect to standard density functional theory (DFT). The DFTB method is found to reliably reproduce the DFT adsorption energies and geometries. Overall, our results suggest that DFTB is a good reference method to set the correct chemical states and the initial geometries of proline interacting with gold cluster. The frontier orbitals energies suggest that in proline–gold cluster complex, the proline molecule can only act as an electron donor and the gold cluster as acceptor. The analysis of the electronic properties for arginine, arginine dipeptide, and TAT peptide which underline the role on the interaction of the s-like H states with the d-like Au states produces both bonding and anti-bonding occupied orbitals, and the process is well described by a model for the interaction of localized orbitals with narrow-band dispersive electron states. The bonding orbitals well below the metal Fermi level contribute to the adsorption of arginine, arginine dipeptide, and TAT peptide on gold.

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Acknowledgements

This work was supported by the Ministry of Higher Education (MES) of the Republic of Cuba as part of a scientific project of Higher Institute for Technologies and Applied Sciences (InSTEC). We would also like to thank Advanced Computational Team at Higher Institute of Technologies and Applied Sciences for the support provided during the realization of this work.

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Authors and Affiliations

  1. Higher Institute of Technologies and Applied Sciences (InSTEC), University of Havana, 1110, Ave. Salvador Allende, between Infanta and Rancho Boyeros, Quinta de los Molinos. Plaza de la Revolución, Havana, 10400, Cuba

    Adrian Domínguez-Castro, Dariel Hernández & Fernando Guzmán

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  1. Adrian Domínguez-Castro
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  2. Dariel Hernández
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  3. Fernando Guzmán
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The manuscript was written through contributions of all authors. All authors have given approval to the final version of the manuscript.

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Correspondence to Adrian Domínguez-Castro or Fernando Guzmán.

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Domínguez-Castro, A., Hernández, D. & Guzmán, F. Insights into the interactions of biomolecules with small gold clusters: a theoretical study from a DFTB perspective. Theor Chem Acc 136, 84 (2017). https://doi.org/10.1007/s00214-017-2118-7

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