Aromatic interactions are well-known players in molecular recognition but their catalytic role in biological systems is less documented. Here, we report that a conserved aromatic stacking interaction between dUTPase and its nucleotide substrate largely contributes to the stabilization of the associative type transition state of the nucleotide hydrolysis reaction. The effect of the aromatic stac...

Decades of research has been focused on improving the high-temperature properties of nickel-based superalloys, an essential class of materials used in the hot section of jet turbine engines, allowing increased engine efficiency and reduced CO2 emissions. Here we introduce a new 'phase-transformation strengthening' mechanism that resists high-temperature creep deformation in nickel-based superal...

Carbon nanoparticles, like nanocones and nanodiscs, can be obtained by mechanical treatment of carbon nanofilaments. Microstructural studies suggest that in nanocones the conical graphene stacking with progressively increasing apex (cone) angles does not fully agree with current theoretical geometry models, such as a closed cones model and a cone-helix model. The unusual stacking form of nanoco...

The Golgi apparatus is an essential cellular organelle for post-translational modifications, sorting, and trafficking of membrane and secretory proteins. Proper functionality of the Golgi requires the formation of its unique cisternal-stacking morphology. The Golgi structure is disrupted in a variety of neurodegenerative diseases, suggesting a common mechanism and contribution of Golgi defects ...

In DNA, base pairs are involved in two reciprocal interactions: interbase hydrogen bonds and stacking. Furthermore, base pairs also undergo the effects of the external entities present in the biological environment, such as water molecules and cations. In this contribution, the double spontaneous mutation has been studied with hybrid theoretical tools in a DNA-embedded guanine-cytosine model ac...

Stacking fault tetrahedron (SFT) is a kind of detrimental three-dimensional defect in conventional face-centered cubic (FCC) structural metals; however, its formation and anisotropic mechanical behavior CoCrFeNiMn high-entropy alloy (HEA) remain unclear. In this work, we first performed molecular dynamics simulations to verify the applicability Silcox-Hirsch mechanism HEA. The responses SFT she...

How cellular organelles assemble is a fundamental question in biology. The centriole organelle organizes around a nine-fold symmetrical cartwheel structure typically ∼100 nm high comprising a stack of rings that each accommodates nine homodimers of SAS-6 proteins. Whether nine-fold symmetrical ring-like assemblies of SAS-6 proteins harbour more peripheral cartwheel elements is unclear. Furtherm...

Electromagnetic interference (EMI) shielding effectiveness (SE) of multi-walled carbon nanotubes-polymethyl methacrylate (MWCNT-PMMA) composites prepared by two different techniques was measured. EMI SE up to 40 dB in the frequency range 8.2-12.4 GHz (X-band) was achieved by stacking seven layers of 0.3-mm thick MWCNT-PMMA composite films compared with 30 dB achieved by stacking two layers of 1...

Light-induced interlayer ultrafast charge transfer in 2D heterostructures provides a new platform for optoelectronic and photovoltaic applications. The charge separation process is generally hypothesized to be dependent on the interlayer stackings and interactions, however, the quantitative characteristic and detailed mechanism remain elusive. Here, a systematical study on the interlayer charge...

The dynamic impact response of giant buckyball C720 is investigated by using molecular dynamics simulations. The non-recoverable deformation of C720 makes it an ideal candidate for high-performance energy absorption. Firstly, mechanical behaviors under dynamic impact and low-speed crushing are simulated and modeled, which clarifies the buckling-related energy absorption mechanism. One-dimension...