Corrigendum to: Computational Modeling of Environmental Co-exposure on Oil-Derived Hydrocarbon Overload by Using Substrate-Specific Transport Protein (TodX) with Graphene Nanostructures.

Due to an oversight of the publisher, Page no 2310 was missing in the published paper and page no 2311 repeated twice in the article entitled "Computational Modeling of Environmental Co-exposure on Oil-Derived Hydrocarbon Overload by Using Substrate-Specific Transport Protein (TodX) with Graphene Nanostructures, 2020, 20(25), 2308-2325 [1]. The page no 2310 is added in the article and the repetition of page no 2311 is corrected. The original article can be found online at https://doi.

Computational Modeling of Environmental Co-exposure on Oil-Derived Hydrocarbon Overload by Using Substrate-Specific Transport Protein (TodX) with Graphene Nanostructures.

Background: Bioremediation is a biotechnology field that uses living organisms to remove contaminants from soil and water; therefore, they could be used to treat oil spills from the environment.

Methods: Herein, we present a new mechanistic approach combining Molecular Docking Simulation and Density Functional Theory to modeling the bioremediation-based nanointeractions of a heterogeneous mixture of oil-derived hydrocarbons by using pristine and oxidized graphene nanostructures and the substrate-specific transport protein (TodX) from Pseudomonas putida.

Results: The theoretical evidences pointing that the binding interactions are mainly based on noncovalent bonds characteristic of physical adsorption mechanism mimicking the "Trojan-horse effect".

Metal-doped carbon nanotubes interacting with vitamin C.

In this paper, the structural, electronic and magnetic properties of carbon nanotubes doped with Al, Fe, Mn and Ti atoms interacting with vitamin C molecules are studied through first principles simulations based on the density functional theory. The charge transfers are obtained from the vitamins into the tubes for adsorption and substitutional doping cases. The highest binding energies of vitamin C molecules are calculated for the Al substitutional and Ti adsorbed cases, with values of about 1.

Carbon nanostructures interacting with vitamins A, B3 and C: ab initio simulations.

The energetic and structural properties of fullerenes, carbon nanotubes and graphene interacting with vitamins A, B3 and C were studied by first principles simulations. These vitamins, which have antioxidant activities, give support to the cellular metabolism, have biochemical, therapeutic and cosmetic functions, and when combined with carbon nanostructures may have their chemical instability controlled. In this work, the results illustrate that the strongest interaction is between vitamin A and graphene.

Vacancy formation process in carbon nanotubes: first-principles approach.

The electronic and structural properties of a single-walled carbon nanotube (SWNT) under mechanical deformation are studied using first-principles calculations based on the density functional theory. A force is applied over one particular C-atom with enough strength to break the chemical bonds between the atom and its nearest neighbors, leading to a final configuration represented by one tube with a vacancy and an isolated C-atom inside the tube. Our investigation demonstrates that there is a tendency that the first bond to break is the one most parallel possible to the tube axis and, after, the remaining two other bonds are broken.