Theoretical elucidation of the amino acid interaction with graphene and functionalized graphene nanosheets: insights fro
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ORIGINAL ARTICLE
Theoretical elucidation of the amino acid interaction with graphene and functionalized graphene nanosheets: insights from DFT calculation and MD simulation Maedeh Kamel1 · Heidar Raissi2 · Hassan Hashemzadeh2 · Kamal Mohammadifard3 Received: 21 May 2020 / Accepted: 18 October 2020 © Springer-Verlag GmbH Austria, part of Springer Nature 2020
Abstract Graphene–amino acid interaction is gaining significance mainly based on its possible biomedicine applications. The density functional theory (DFT) calculation and molecular dynamics simulation (MD) are applied to obtain a comprehensive understanding of the adsorption mechanism of three kinds of amino acids, namely, alanine (Ala), glycine (Gly), and valine (Val) over the surface of graphene and functionalized graphene nanosheets. In this study, several analyses such as solvation energy, adsorption energy, intermolecular distances, and charge properties are used to explore the adsorption behavior of amino acid on the nanosheets. The calculated adsorption energies show that the interaction of amino acids with functionalized graphene is greater than the pristine graphene. Regarding DFT computations, the adsorption of Val on the graphene about − 10 kJ/mol is stronger than Gly and Ala. Meanwhile, it is found that the geometrical parameters and electronic properties of graphene change drastically upon functionalization, and the formation of hydrogen bonds between –COOH functional group and amino acids enhances the adsorption energy about 12–30%. To obtain a deeper comprehension of the interaction nature, the atoms in molecules (AIM) and the natural bond orbital (NBO) studies have been performed. Furthermore, the MD simulations are employed to assess the dynamic properties of our designed systems. The results from the present study demonstrate that the movement of the amino acids into the carriers is spontaneous and forms stable complexes. Keywords Amino acid molecule · Graphene nanosheet · Functionalized graphene nanosheet · Density functional theory · Molecular dynamics simulation Handling editor: A. G. de Brevern.
Introduction
Electronic supplementary material The online version of this article (https://doi.org/10.1007/s00726-020-02905-5) contains supplementary material, which is available to authorized users.
Biomolecules in conjunction with nanomaterials including nanoparticles, nanotubes, nanowires, and nanosheets provide new platforms with unique properties that have the synergistic effect of host and guest molecules (Zhang et al. 2013; Emanet et al. 2015). Among different types of nanomaterials, graphene nanosheet (GNS) has drawn increasing attention of researchers based on its outstanding electronic structure showing high mobility of electron and a remarkable capability to interact with different types of molecules (Bolotin et al. 2008; Neto et al. 2009; Kemp et al. 2013). Furthermore, the graphene is enabled to pass across the biological membrane and has a large surface area which leads to attracting more attention. In several studies, its
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