Herein, conformational, molecular, and spectral properties of the GNA nucleotides containing cytosine, thymine and uracil in both free and metalated forms were investigated for the first time using aqueous-phase DFT. Binding characteristics of the metal-GNA scaffolds with KRAS protein were further examined through docking and molecular dynamics simulations. Experimentally observed conformers, taken as reference structures, were found slightly more stable than theoretically obtained geometries, with comparable ΔE, ΔH, ΔG, and dipole moments suggesting possibilities of their coexistence. Metal association alters the electronic landscape of GNA conformers, resulting in reduced orbital gaps and increased electrophilicity, consistent with ESP maps. Simulated FT-IR spectra show shifts in ν(C═O) and δ(NH2) modes for cytosine systems, while spectral shifts are largely influenced by the position of CH3 group in thymine conformers. Docking and MD simulations revealed persistent ligand interactions with ASP30, VAL29, GLU31 residues, including multiple hydrogen bonding. Consistent RMSD, RMSF, and MM/PBSA based free energy estimation (ΔGBinding ≈ − 10.2 kcal/mol) suggests stable ligand–protein association. Collectively, these results highlight valuable insights into the structural aspects of GNA nucleotides, their metal complexes and metal-mediated GNA–KRAS interactions.
In this study, we calculate the diamagnetic susceptibility of p-Sn1-xEuxTe using a two-band model within the framework of the k⃗·π⃗ formalism for the host SnTe. The band edge states L_62^-α (β ) and L_61^+α (β ) are exactly diagonalized to get the energy eigenvalue and wave functions. The introduction of Eu impurity in SnTe significantly modulates the band structure. The Eu ion at x=0.02 gives band inversion and sets an upper limit for susceptibility measurement. The susceptibility of p -Sn_1-xEu_xTe remains negative, ranging from -4.13 × 10^-7 emu/gm to -4.12 × 10^-7 emu/gm , reflecting the influence of strong spin–orbit interaction and band inversion. However, the change in susceptibility is minimal and remains nearly constant at T=300K. The calculated value of diamagnetic susceptibility, χ _dia=-4.12 × 10^-7 emu/gm for Sn_1-xEu_xTe , is in excellent agreement with similar materials like Sn_1-xGd_xTe , where χ _dia=-4.0 × 10^-7 emu/gm .
This manuscript proposes a hybrid technique for a solar system with a Modified Capacitor-Assisted Extended Boost Z-Source Multilevel Inverter (MLI). The hybrid system is the execution of the Pelican Optimization Algorithm (POA) and the Random Forest Algorithm (RFA), collectively known as the POA-RFA method. The major goals of the proposed approach are to maximise the system's performance efficiency and minimise its Total Harmonic Distortion (THD). POA is used to optimise the inverter control parameters. The RFA is used to predict variables that are fundamental to the efficient operation and management of the standalone solar photovoltaic system. The proposed model was implemented in the MATLAB working platform. The proposed techniques show better performance than the existing techniques like JAYA-Grey Wolf Optimizer (JGWO), Genetic Algorithm (GA) and Levy Flight-Salp Swarm Algorithm. The proposed technique achieves a lower THD of 0.7% and attains the highest inverter efficiency of 97.1% compared to the existing approaches. The proposed technique also reduces the total converter loss to 30.93 W. These results confirm that the proposed SiC-MOSFET-based MCAEB Z-source MLI improves harmonic suppression, conversion efficiency, and loss performance for standalone solar PV applications.
