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Received Feb 6, 2018; Revised Apr 16, 2018; Accepted Apr 23, 2018
This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
1. Introduction
Silver nanoparticles have unique optical, electrical, and thermal properties. Present applications range from photovoltaics cells to biological and chemical sensors. Silver nanoparticles also present biological applications such as molecular diagnostics, photonic devices, nanomedicine drug delivery, imaging diagnostics, and biosensing [1, 2]. However, it is important to be sure about the possible consequences of their use.
Nanoparticles are being daily used, yet a concern rises due to the fact that their toxicity could put human health at risk [3]. Thus, to develop new nanoparticles and continue their use and development, more studies and evaluation have to be done. One of the possibilities in doing so is by investigating silver nanoparticles through quantum mechanics calculations.
Computational modeling is a powerful tool compared to experimental limitations. In a computational work, it is possible to manage each parameter separately and identify the mechanism responsible for the experimental result. With a computational study, it is feasible to simulate interactions under different conditions that are not always possible to be studied in the lab [4]. All nanomaterials are size dependent because their physical and chemical properties will depend on the size of the nanoparticle. The composition, size, shape, and environment of nanoparticles can strongly influence their eventual application as they have excellent properties for antimicrobial coatings, textiles, keyboards, wound dressings, and biomedical devices [5, 6].
Theoretical studies on the affinity of silver ions with DNA at a molecular level were performed to determine the interaction of silver ions with a cytosine base and an adenosine base, using ab initio calculations and density functional theory (DFT) [7]. Also, a chemical reactivity analysis of biological molecules in the presence of silver ions in the DFT framework has been performed in order to find the molecular structure with the lowest energy, molecular orbitals, and chemical reactivity parameters [8].
Lipids are fundamental structural components of cell membranes. They are little oxidizable molecules serving as an energy reservoir for the cell. Lipids are key components of the skin cell membrane that need...