It is nowadays widely accepted that sweet taste perception is elicited by the activation of the heterodimeric complex T1R2-T1R3, customarily known as sweet taste receptor (STR). However, the interplay between STR and sweeteners has not yet been fully clarified. Here through a methodology coupling molecular dynamics and the independent gradient model (igm) approach we determine the main interacting signatures of the closed (active) conformation of the T1R2 Venus flytrap domain (VFD) toward aspartame. The igm methodology provides a rapid and reliable quantification of noncovalent interactions through a score (Δginter) based on the attenuation of the electronic density gradient when two molecular fragments approach each other. Herein, this approach is coupled to a 100 ns molecular dynamics simulation (MD-igm) to explore the ligand-cavity contacts on a per-residue basis as well as a series ...

High-surface-area carbon-based capacitors exhibit significant advantages relative to conventional graphite-based systems, such as high power density, low weight, and mechanical flexibility. In this work, novel porous carbon-based electrodes were obtained from commercial cotton fibers (CFs) impregnated with graphene oxide (GO) at different dipping times. A subsequent thermal treatment under inert atmosphere conditions enables the synthesis of electrodes based on reduced GO (RGO) supported on carbon fibers. Those synthetized with 15 min and 30 min of dipping time displayed high specific capacitance given their optimal micro-/ mesoporosity ratio. Particularly, the RGO/CCF15A supercapacitor reports a remarkable specific capacitance of 74.1 F g−1 at 0.2 A g−1 and a high cycling stability with a 97.7% capacitive retention, making this electrode a promising candidate for supercapacitor desi...

This work reports the fabrication of a novel electrochemical sensor for the detection of the complex ion [Cu(CN)3](aq)2−, one of the main components of the effluents from cyanide alkaline copper plating baths. This sensor was prepared by using a surface modified glassy carbon (GC) electrode with 1,8-dihydroxyantroquinone (1,8-DHAQ). It was characterized by electrochemical impedance, Raman spectroscopy and UV–Visible spectroscopy. The electrochemical detection of [Cu(CN)3](aq)2−was performed by differential pulse voltammetry. The 1,8-DHAQ/GC electrochemical sensor exhibits good reproducibility and a linear range of 5.50 × 10−7–3.81 × 10−6 mol L−1, with a detection limit (LOD) of 1.20 × 10−6 mol L−1, quantification limit (LOQ) of 3.97 × 10−6 mol L−1, and robustness to interfering Cl−, NO3−, SO42− y CO32− ions. Finally, a DFT approach suggests an almost par...