Journal Of Wassit For Science & Medicine

Protein folding has attracted a great deal of interest alongside the increased amount of structural information on proteins. Different spectroscopies, for example, X-ray crystallography and Nuclear Magnetic Resonance (NMR), are often used to study protein structure. Optical spectroscopy despite limited spatial resolution, for example, circular dichroism (CD), has considerable interest, arising from the ability to derive information about secondary structures of a protein from its CD spectrum. The aim of the present work is to explore whether fully ab initio Complete Active Space Self-Consistent Field (CASSCF) calculations of the electronic excited states of dipeptides can help to construct the exciton Hamiltonian for a dipeptide. Exciton theory is an approximate approach allowing the calculation of the CD of proteins. We have treated the problem of finding the exciton Hamiltonian matrix elements as an optimization problem in which the ab initio energies represent the “true” solutions and are used to compute the “error” that will be minimized. We use a Monte Carlo algorithm to conduct optimization. We find many possible solutions, all of which upon diagonalizing the exciton Hamiltonian give energies close to the ab initio energies. Some of the off-diagonal elements are also well-defined, while other distributions of some elements are more variable. More work will be needed to reduce the number of solutions

The current paper presents a novel green synthesis approach for developing tungsten oxide (WO3) nanostructures using green apple extract as a natural reducing and capping agent. The synthesis method effectively produced monoclinic WO3 nanostructures with well-controlled morphology and size distribution, exhibiting a mean diameter of 27.376 nm and crystallite sizes averaging 21.34 nm. XRD analysis confirmed the formation of pure-phase monoclinic WO3, while FESEM revealed uniform quasi-spherical morphology. The FTIR spectroscopy demonstrated successful functionalization with biomolecules from the apple extract, and EDX confirmed the chemical composition with 75.82 wt % for tungsten, 18.17 wt % for oxygen, and 6.01 wt % for carbon. The synthesized nanostructures showed excellent potential for biosensor applications, demonstrating rapid response time (4.2 s), quick recovery (8.5 s), and high stability (± 2.3 % signal drift) in glucose sensing application.