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Due to the low production cost and light weight, copper-clad aluminum conductors show great potential value in the field of power transmission, while the phase structure and organizational changes at the Cu–Al interface in high-temperature environments have a great impact on the electrical and mechanical properties. In this paper, Cu–Al diffusion couples are prepared to study the diffusion process, microstructure, and growth kinetics of intermetallic compounds (IMCs) in Cu–Al interface during heating from 600 °C to 800 °C, and the mechanical and electrical properties of Cu–Al diffusion couples are discussed. The results show that after heat treatment, IMC layers are formed at the Cu–Al interface and the Al-side is composed of CuAl and CuAl2, in which the CuAl phase transforms from long to thick dendrites with the increase of temperature, and finally grows into a “popcorn” form. The IMCs at the Cu–Al interface from the Cu side to the Al side are in the order of Cu3Al l ....
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Phase change material (PCM) is a material that has a specific melting point, and its latent heat of melting is large enough that it can be used to store thermal energy. This study investigated the effect of size (4–8 Å), and the number of layers (3–10 layers) of iron nanoparticles (NPs) channel on thermal behavior (TB) and phase change (PC) process of sodium sulfate/calcium chloride hexahydrate (Na2SO4/MgCl2·6H2O) PCM molecular dynamics (MD) simulation. By increasing the number of layers from 3 to 5, the maximum temperature and heat flux (HF) increased from 406 and 1471 W/m2 to 451.51 K and 1496 W/m2. By increasing the number of layers from 3 to 7 layers, the charging time (CT) and discharge time (DT) of atomic samples decreased from 4.01 ns and 4.25 ns to 3.88 ns and 4.17 ns. By adding the iron NPs with a radius of 4, 5, 6, and 8 Å, the maximum temperature increased to 420, 429, 458, and 503 K, respectively. By adding the iron NPs with different radii from 4 to 8 Å, the HF inc ....
The Papain-Like proteases (PLpro) of SARS-CoV-2 play a crucial role in viral replication and the formation of nonstructural proteins. To find available inhibitors, the 3D structure of PLpro of SARS2 was obtained by homologous modelling, and we used this structure as a target to search for inhibitors through molecular docking and MM/GBSA binding free energy rescoring. A novel hydrogen bonding penalty was applied to the screening process, which meanwhile took desolvation into account. Finally, 61 compounds were acquired and 4 of them with IC50 at micromolar level tested in vitro enzyme activity assay, which includes clinical drugs tegaserod. Considering the importance of crystal water molecules, the 4 compounds were re-docked and considered bound waters in the active site as a part of PLpro. The binding modes of these 4 compounds were further explored with metadynamics simulations. The hits will provide a starting point for future key interactions identified and lead optimization targett ....