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Molecular Dynamics Simulation for Membrane Fusion.
Methods Mol Biol
January 2025
Department of Cancer and Cell Biology, University of Cincinnati College of Medicine, Cincinnati, OH, USA.
The soluble N-ethylmaleimide sensitive factor attachment protein receptor (SNARE) protein complex drives membrane fusion, and this process is further aided by accessory proteins, including complexin and α-synuclein. To understand the molecular mechanism underlying membrane fusion, we introduce an all-atom molecular dynamics (MD) simulation method. This method is used to understand and predict the conformations of protein and lipids, membrane geometry, and their interaction at femtosecond precision, by describing complex chemical systems with atomic models.
View Article and Find Full Text PDFCopper-Catalysed Electrochemical CO2 Methanation via the Alloying of Single Cobalt Atoms.
Angew Chem Int Ed Engl
January 2025
UESTC: University of Electronic Science and Technology of China, School of Materials and Energy, Chengdu, Sichuan, 611731, Chengdu, CHINA.
The electrochemical reduction of carbon dioxide (CO2) to methane (CH4) presents a promising solution for mitigating CO2 emissions while producing valuable chemical feedstocks. Although single-atom catalysts have shown potential in selectively converting CO2 to CH4, their limited active sites often hinder the realization of high current densities, posing a selectivity-activity dilemma. In this study, we developed a single-atom cobalt (Co) doped copper catalyst (Co1Cu) that achieved a CH4 Faradaic efficiency exceeding 60% with a partial current density of -482.
View Article and Find Full Text PDFLattice Multislice Algorithm for Fast Simulation of Scanning Transmission Electron Microscopy Images.
Microsc Microanal
January 2025
Department of Mathematics, University of South Carolina, 1523 Greene St, Columbia, SC 29208, USA.
We introduce a new approach to the numerical simulation of Scanning Transmission Electron Microscopy images. The Lattice Multislice Algorithm takes advantage of the fact that the electron waves passing through the specimen have limited bandwidth and therefore can be approximated very well by a low-dimensional linear space spanned by translations of a well-localized function. Just like in the PRISM algorithm recently published by C.
View Article and Find Full Text PDFStudy on the modulation mechanism of the optoelectronic properties based on common electrode metal atom adsorption on graphene/MoTe.
J Mol Model
January 2025
College of Electronics and Information, Xi'an Polytechnic University, Xian, People's Republic of China.
Context: The two-dimensional graphene/MoTe heterostructure holds extensive potential applications in optoelectronic devices, sensors, and catalysts. To expand its optical applications, this study systematically investigates the adsorption stability of metal atoms (Au, Pt, Pd, and Fe) on the graphene/MoTe and their influence on its optoelectronic properties employing first-principles methods. The findings indicate that after the adsorption of Au and Pd, the structure retains its direct bandgap properties, while the adsorption of Pt and Fe exhibits indirect bandgap characteristics.
View Article and Find Full Text PDFElectron-phonon coupling and thermal transport properties of GaN/AlGaN heterojunction under strain regulation.
Phys Chem Chem Phys
January 2025
Suzhou Institute of Nano-Tech and Nano-Bionics (SINANO), Chinese Academy of Sciences, Suzhou 215123, China.
In the study of GaN/AlGaN heterostructure thermal transport, the interference of strain on carriers cannot be ignored. Although existing research has mainly focused on the intrinsic electronic and phonon behavior of the materials, there is a lack of studies on the transport characteristics of the electron-phonon coupling in heterostructures under strain control. This research comprehensively applies first-principles calculations and the Boltzmann transport equation simulation method to deeply analyze the thermal transport mechanism of the GaN/AlGaN heterojunction considering in-plane strain, with particular attention to the regulatory role of electron-phonon coupling on thermal transport.
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