Understanding the interaction mechanisms of active compounds extracted from Tabernaemontana penduliflora on the surface of magnetite (111) nanoparticles in aqueous medium by DFT and MD approaches.

Computational techniques have been used to analyze the molecules of 10-hydroxycoronahydine (HC) and voacangine hydroxyindolenine (VH) molecules with the aim of studying the effect of base and temperature on their interaction mechanisms during synthesis green magnetite nanoparticles. Density functional theory (DFT) descriptors such as: energy gap, overall reactivity descriptors, dipole moment and adsorption energy have all been explored in depth to understand the nature of the interaction. The DFT results showed that the molecules studied (HC and VH) are interactive and stable in an aqueous medium, due to the fact that these molecules have free electronic doublets on the nitrogen atom and the bond of the aromatic ring.

Adsorption of Bacteria Extracellular Polysaccharide Substances on the Graphite (002) Surface: A DFT and MD Study.

Understanding the principle of the bacteria-anode surface interaction can enhance electron transfer in microbial fuel cells and aid in antibiofouling. In this article, we investigate the adsorption propensity of common adhesins [-acetylglucosamine (NAG), d-glucose, and alginate] found in microbial biofilms on the surface of unmodified and modified graphite through density functional theory and molecular dynamics simulations. DFT results showed that all the molecules could interact with the graphite surface, with NAG (Δ = 3.