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We conducted a study on the trajectory-dependent threshold effects of proton stopping power in LiF nanosheets using time-dependent density functional theory non-adiabatically coupled to the molecular dynamics. This study covered protons with initial velocities in the range of 0.1-1.0 a.u., offering a vast amount of detailed information on the electronic structure during the stopping process with superior spatial and temporal resolution. Our results show that the impact parameters of incident protons play a crucial role in determining the threshold behavior of proton stopping power in LiF nanosheets. Most importantly, we found that close collisions do not exhibit a discernible threshold. In addition, the research results also revealed the time dependence of the number of electrons occupying the atomic orbitals of F and Li as protons pass through the nanosheets.

Highly conductive and stretchable polymer conductors fabricated from conductive fillers and stretchable polymers are urgently needed in flexible electronics, implants, soft robotics, etc. However, polymer conductors encounter the conductivity-stretchability dilemma, in which high-load fillers needed for high conductivity always result in the stiffness of materials. Herein, we propose a new design of highly conductive and stretchable polymer conductors with low-load nanoparticles (NPs). The design is achieved by the self-assembly of surface-modified NPs to efficiently form robust conductive pathways. We employ computer simulations to elucidate the self-assembly of the NPs in the polymer matrices under equilibrium and tensile states. The conductive pathways retain 100% percolation probability even though the loading of the NPs is lowered to ∼2% volume. When the tensile strain reaches 400%, the percolation probability of the ∼2% NP system is still greater than 25%. The theoretical prediction suggests a way for advancing flexible conductive materials.

The stopping power of energetic He ions traversing an Al film is studied by combining the time-dependent density-functional theory method with molecular dynamics simulations. We investigated the dependence of the semicore electron excitation of the Al film on the projectile's trajectory and its charge state. Our results show that for the off-channeling trajectories the semicore electrons contribute significantly to the stopping power of the Al film as the He + ion velocity exceeds 1.0 a.u, and in contrast, it is negligible for the channeling trajectories. Most importantly, we found two unexpected effects of semicore electrons on the stopping power in helium-irradiated aluminum nanosheets, i.e. , (1) the semicore electrons can contribute to the energy loss for both high and low energy projectiles under the off-channeling trajectory; (2) as the projectile velocity increases from 0.4 a.u. to 2.0 a.u. although semicore electron excitation (including transition in the target, ionization away from the target and transfer to the projectile ion) of the target atom is gradually inhibited, the influence of semicore electrons on valence electron excitation is gradually enhanced. Our finding allows us to gain new insights into the stopping of ions in metals.

Src homology-2 domain-containing protein tyrosine phosphatase 1 (SHP1) is mainly restricted to hematopoietic and epithelial cells and widely accepted as a convergent node for oncogenic cell-signaling cascades. The development of efficient methods for rapidly tracing and inhibiting the SHP1 activity in complex biological systems is of considerable significance for advancing the integration of diagnosis and treatment of the related disease. With this aim, we designed and synthesized five 2-phenyl-1,3,4-thiadiazole derivatives (PT2, PT5, PT8, PT9 and PT10) here based on the reported SHP1 inhibitors (PT1, PT3, PT4, PT6 and PT7). The photophysical properties and inhibitory activities of these 2-phenyl-1,3,4-thiadiazole derivatives (PT1-PT10) against SHP1 were thoroughly studied from the theoretical simulation and experimental application aspects. The representative compound PT10 exhibited a larger quantum yield than the other molecules because of the smaller geometric relaxation and reorganization energy of the excited state, which was consistent with the results from the fluorescence experiments in organic solvents. In addition, PT10 showed a selective fluorescence response for SHP1 activity and low cytotoxicity in HeLa cells. Lastly, it indicated the potential application in two-photon cell fluorescence imaging in the future according to the calculated excellent two-photon absorption properties. In this contribution, firstly, we offered the fluorescent and activated molecule PT10 against SHP1, which achieved the integration of visualization and inhibitory activity of SHP1 preliminarily at the enzyme molecular level.

Objective : This study aimed to elucidate the pharmacological effects of sesamin (Ses) and its mechanism of action towards PM 2.5 -induced cardiovascular injuries. Method : Forty Sprague Dawley (SD) rats were randomly divided into five groups: a saline control group; a PM 2.5 exposure group; and low-, middle-, and high-dose Ses pretreatment groups. The SD rats were pretreated with different concentrations of Ses for 21 days. Afterward, the rats were exposed to ambient PM 2.5 by intratracheal instillation every other day for a total of three times. The levels of inflammatory markers, including tumor necrosis factor-alpha (TNF-α), interleukin-1beta (IL-1β), and interleukin-6 (IL-6), and indicators related to oxidative responses, such as total superoxide dismutase (SOD), reduced glutathione (GSH), glutathione peroxidase (GSH-Px), and malondialdehyde (MDA), were measured in the blood and heart. The expression of ferroptosis-related proteins in heart tissues was determined via western blot and immunohistochemistry. Results : Ses pretreatment substantially ameliorated cardiovascular injuries in rats as evidenced by the decrease in the pathological score and collagen area. The decreased levels of SOD, GSH, and GSH-Px in the heart and serum were inhibited by Ses. In addition, Ses not only notably increased the activity of antioxidant enzymes but also reduced the levels of MDA, CK, LDH, CK-MB, IL-6, TNF-α, IL-1β, and IL-6. Furthermore, Ses pretreatment upregulated the expression levels of GPX4, SLC7A11, TFRC, and FPN1 and inhibited the expression levels of FTH1 and FTL. Conclusion : Ses pretreatment could ameliorate PM 2.5 -induced cardiovascular injuries perhaps by inhibiting ferroptosis. Therefore, Ses pretreatment may be a novel strategy for the prevention and treatment of PM 2.5 -induced cardiovascular injury.

Collagen is a major structural component of the extracellular matrix and connective tissue. The key structural feature of collagen is the collagen triple helix, with a Xaa-Yaa-Gly (glycine) repeating pattern. The most frequently occurring triplet is Pro (proline)-Hyp (hydroxyproline)-Gly. The reversible thermal folding and unfolding of a series of heterotrimeric collagen triple helices with varying number of Pro-Hyp-Gly triplets were monitored by circular dichroism spectroscopy to determine the unfolding thermodynamic parameters Tm (midpoint transition temperature), ΔHTm (unfolding enthalpy), and ΔGunfold (unfolding free energy). The Tm and ΔGunfold of the heterotrimeric collagen triple helices increased with increasing number of Pro-Hyp-Gly triplets. The ΔGunfold increased by 2.0 ± 0.2 kcal mol-1 upon inserting one Pro-Hyp-Gly triplet into all three chains. The Tm difference between the most stable ABC combination and the second most stable BCC combination decreased with increasing number of Pro-Hyp-Gly triplets, even though the ΔGunfold difference remained the same. These results should be useful for tuning the stability of collagen triple helical peptides for hydrogel formation, recognition of denatured collagen triple helices as diagnostics and therapeutics, and targeted drug delivery.

Chemical incorporation of enzymes onto polymeric materials has recently attracted intense scientific attention. Cross-linked polysiloxane gels as a typical super-hydrophobic support, are a good candidate for supporting enzymes in low-water organic medium to efficiently catalyze peptide synthesis because the hydrophobic polysiloxane matrix can prevent water from attacking the acyl-enzyme intermediate, which is beneficial for the shift in equilibrium to peptide formation. In this work, we develop a facile strategy to photoimmobilize olefin-functionalized chymotrypsin onto cross-linked polysiloxane gels via UV-initiated thiol-ene click chemistry. The impacts of water addition amount, heat-treatment and recyclability of the immobilized chymotrypsin influencing the peptide synthesis efficiency are investigated. Compared with the native chymotrypsin, polysiloxane-immobilized chymotrypsin showed advantageous catalytic activity, higher thermal stability and superior recyclability., Competing Interests: There are no conflicts to declare., (This journal is © The Royal Society of Chemistry.)

While low-temperature relaxations show significant differences among metallic glasses with different compositions, the underlying mechanism remains mysterious. Using molecular dynamics simulation, low-temperature relaxation of amorphous solids is investigated in model systems with different atomic interaction stiffness. It was found that as the interaction stiffness increases, the low-temperature relaxation is enhanced. The fraction of mobile atoms increases with increasing interaction stiffness, while the length scale of dynamical heterogeneity does not change. The enhanced relaxation may be due to increased dynamical heterogeneity. These findings provide a physical picture for better understanding the origin of low-temperature relaxation dynamics in amorphous solids, and the experimentally observed different β-relaxation behaviors in various metallic glasses.