Context: Due to advances in synthesizing lower-dimensional materials, there is the challenge of finding the wave equation that effectively describes quantum particles moving on 1D and 2D domains. Jensen and Koppe and Da Costa independently introduced a confining potential formalism showing that the effective constrained dynamics is subjected to a scalar geometry-induced potential; for the confinement to a curve, the potential depends on the curve's curvature function.
Method: To characterize the electrons in polyenes, we follow two approaches. First, we utilize a weakened Coulomb potential associated with a spiral curve. The solution to the Schrödinger equation with Dirichlet boundary conditions yields Bessel functions, and the spectrum is obtained analytically. We employ the particle-in-a-box model in the second approach, incorporating effective mass corrections. The - transitions of polyenes were calculated in good experimental agreement with both approaches, although with different wave functions.
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http://dx.doi.org/10.1007/s00894-024-06030-y | DOI Listing |
Sci Rep
January 2025
Institute of Biochemistry and Biophysics, University of Tehran, Tehran, Iran.
Observing quantum mechanical characteristics in biological processes is a surprising and important discovery. One example, which is gaining more experimental evidence and practical applications, is the effect of weak magnetic fields with extremely low frequencies on cells, especially cancerous ones. In this study, we use a mathematical model of ROS dynamics in cancer cells to show how ROS oscillatory patterns can act as a resonator to amplify the small effects of the magnetic fields on the radical pair dynamics in mitochondrial Complex III.
View Article and Find Full Text PDFJ Phys Chem B
January 2025
Department of Biomedical Engineering, The University of Texas at Austin, Austin, Texas 78712, United States.
Conventional methods for extracting rare earth metals (REMs) from mined mineral ores are inefficient, expensive, and environmentally damaging. Recent discovery of lanmodulin (LanM), a protein that coordinates REMs with high-affinity and selectivity over competing ions, provides inspiration for new REM refinement methods. Here, we used quantum mechanical (QM) methods to investigate trivalent lanthanide cation (Ln) interactions with coordination systems representing bulk solvent water and protein binding sites.
View Article and Find Full Text PDFBioinform Adv
December 2024
Structural and Computational Biology Group, Nutritional and Industrial Biochemistry Research Unit, Department of Biochemistry, College of Medicine, University of Ibadan, Ibadan 200005, Nigeria.
Motivation: Investigating novel drug-target interactions is crucial for expanding the chemical space of emerging therapeutic targets in human diseases. Herein, we explored the interactions of dipeptidyl peptidase-4 and protein tyrosine phosphatase 1B with selected terpenoids from African antidiabetic plants.
Results: Using molecular docking, molecular dynamics simulations, molecular mechanics with generalized Born and surface area solvation-free energy, and density functional theory analyses, the study revealed dipeptidyl peptidase-4 as a promising target.
Front Neurorobot
January 2025
Hebi Institute of Engineering and Technology, Henan Polytechnic University, Hebi, Henan, China.
Introduction: Path planning in complex and dynamic environments poses a significant challenge in the field of mobile robotics. Traditional path planning methods such as genetic algorithms, Dijkstra's algorithm, and Floyd's algorithm typically rely on deterministic search strategies, which can lead to local optima and lack global search capabilities in dynamic settings. These methods have high computational costs and are not efficient for real-time applications.
View Article and Find Full Text PDFACS Appl Mater Interfaces
January 2025
Department of Chemical and Biological Engineering, Sookmyung Women's University, Seoul 04310, Korea.
Advancements in printing techniques are essential for fabricating next-generation displays. Lead halide perovskites demonstrate great potential as light emitters of solution-processed light-emitting diodes (LEDs). In particular, the perovskite/polymer composite emitters exhibit exceptional luminescent characteristics, mechanical flexibility, and environmental stability due to the improved film morphologies and defect passivation achieved through the introduction of polymer additives.
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