Adsorption of Guanine on Oxygen-Deficient TiO₂ Surface: A Combined MD-DFTB/DFT Strategy.

ABSTRACT: Metal oxides (MOs) are key materials in many fields, including technological, industrial, and biomedical applications. In most of these implementations, surface reactivity and reducibility properties are critical considerations. In their nanosized form, MOs exhibit enhanced reactivity that is connected to toxicity. Besides the fact that the biological molecule and the surface of the corresponding material interact chemically, little is known about the toxicological mechanisms involved on the atomic scale. The goal of this study is to investigate the role of TiO₂ surfaces in interaction with one genetic base, namely guanine. Using a combination of the quasi-electronic density functional-tight binding molecular dynamics simulations and density functional theory calculations, we ex

SUBMITTER: Cetin YA 

PROVIDER: S-EPMC11411692 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature