Design of eco-friendly antifreeze peptides as novel inhibitors of gas-hydration kinetics.

In this study, peptides designed using fragments of an antifreeze protein (AFP) from the freeze-tolerant insect Tenebrio molitor, TmAFP, were evaluated as inhibitors of clathrate hydrate formation. It was found that these peptides exhibit inhibitory effects by both direct and indirect mechanisms. The direct mechanism involves the displacement of methane molecules by hydrophobic methyl groups from threonine residues, preventing their diffusion to the hydrate surface. The indirect mechanism is characterized by the formation of cylindrical gas bubbles, the morphology of which reduces the pressure difference at the bubble interface, thereby slowing methane transport. The transfer of methane to the hydrate interface is primarily dominated by gas bubbles in the presence of antifreeze peptides. Spherical bubbles facilitate methane migration and potentially accelerate hydrate formation; conversely, the promotion of a cylindrical bubble morphology by two of the designed systems was found to mitigate this effect, leading to slower methane transport and reduced hydrate growth. These findings provide valuable guidance for the design of effective peptide-based inhibitors of natural-gas hydrate formation with potential applications in the energy and environmental sectors.

Synergistic Effect of Hyperactive Antifreeze Protein on Inhibition of Gas-Hydrate Growth by Hydrophobic and Hydrophilic Groups.

Antifreeze proteins (AFPs) are biodegradable inhibitors that effectively prevent the formation of natural gas hydrates that block pipelines. In this study, molecular dynamics simulations were employed to establish a kinetic model of the hyperactive insect antifreeze protein (Tenebrio molitor, TmAFP) and its mutants to inhibit the growth of sI natural methane hydrate. Simulations revealed that the hydrophobic and hydrophilic groups of threonine (Thr) residues at hydrate-binding sites played a synergistic role in binding hydrates. The hydrophobic groups anchored TmAFP to the hydrate surface through residues Thr39-Thr65 by migrating pendant hydrophobic methyl groups to the hydrate semicages. The hydrophilic groups stabilized TmAFP by hydrogen bonding with water molecules and integrating them into a quasi-hydrate structure, which more effectively inhibited hydrate growth. The results suggest that the hydrate growth inhibition is attributed to both the shape complementarity and the flexibility of binding residues. The synergy between hydrophobic and hydrophilic groups provides guidance for the design of more effective hydrate inhibitors.

Functionalized hydrogels in neural injury repairing.

Repairing injuries to the nervous system has always been a prominent topic in clinical research. Direct suturing and nerve displacement surgery are the primary treatment options, but they may not be suitable for long nerve injuries and may require sacrificing the functionality of other autologous nerves. With the emergence of tissue engineering, hydrogel materials have been identified as a promising technology with clinical translation potential for repairing nervous system injuries due to their excellent biocompatibility and ability to release or deliver functional ions. By controlling their composition and structure, hydrogels can be Functionalized and almost fully matched with nerve tissue and even simulate nerve conduction function and mechanical properties. Thus, they are suitable for repairing injuries to both the central and peripheral nervous systems. This article provides a review of recent research progress in functionalized hydrogels for nerve injury repair, highlighting the design differences among various materials and future research directions. We strongly believe that the development of functionalized hydrogels has great potential for improving the clinical treatment of nerve injuries.

Modeling for Quantitative Analysis of Nakagami Imaging in Accurate Detection and Monitoring of Therapeutic Lesions by High-Intensity Focused Ultrasound.

OBJECTIVE: Nakagami imaging is an appealing monitoring and evaluation technique for high-intensity focused ultrasound treatment when bubbles are present in ultrasound images. This study aimed to investigate the accuracy of thermal lesion detection using Nakagami imaging. METHODS: Simulations were conducted to explore and quantify the influence of the bubbles and the subresolvable effect at the boundary of the thermal lesion on thermal lesion detection. The thermal ablation experiments were conducted in phantom and porcine liver ex vivo. RESULTS: In the simulation, the estimated lateral and axial size of the thermal lesion in the Nakagami image was 4.91 and 4.79 mm, close to the actual size (5 × 5 mm). The simulation results indicated that the subresolvable region in high-intensity focused ultrasound treatment thermal ablation mainly happened at the boundary between bubbles and the untreated region and does not affect the accuracy of thermal lesion detection. The accurate detection of the thermal lesion using Nakagami imaging mainly depends on bubbles and thermal lesion characterization. Our thermal ablation experiments confirmed that Nakagami imaging has the ability to accurately identify thermal lesions from bubbles. CONCLUSION: The subresolvable effect is helpful for thermal lesion identification, and precision is related to the Nakagami values chosen for boundary division in Nakagami imaging. Therefore, Nakagami imaging is a promising method for accurately evaluating thermal lesions. Further studies in vivo and in clinical settings will be needed to explore its potential applications.

The contribution of inner electron excitation to the electronic stopping power of palladium for protons.

The electronic stopping power of palladium (Pd) for protons is investigated based on time-dependent density functional theory combined with Ehrenfest molecular dynamics simulations. The electronic stopping power of Pd with explicitly considering inner electrons for protons is calculated and the excitation mechanism for the inner electrons of Pd is revealed. The velocity proportionality of the low-energy stopping power of Pd is reproduced. Our study verified that the inner electron excitation contributes significantly to the electronic stopping power of Pd in the high energy range, which is strongly dependent on the impact parameter. The electronic stopping power obtained from the off-channeling geometry is in quantitative agreement with the experimental data in a wide velocity range, and the discrepancy around the stopping maximum is further reduced by considering the relativistic correction on the binding energy of inner electrons. The velocity dependence of the mean steady-state charge of protons is quantified, and the results showed that the participation of 4p-electrons reduces the mean steady-state charge of protons, and consequently decreases the electronic stopping power of Pd in the low energy range.

Interfacial engineered iron oxide nanoring for T2-weighted magnetic resonance imaging-guided magnetothermal-chemotherapy.

Due to no penetration depth limitation, low cost, and easy control, magnetic nanoparticles mediated magnetic hyperthermia therapy (MHT) has shown great potential in experimental and clinal treatments of various diseases. However, the low heating conversion efficiencies and short circulation times are major drawback for most existing magnetic-thermal materials. Additionally, single MHT treatment always leads to resistance and recurrence. Herein, a highly efficient magnetic-thermal conversion, ferrimagnetic vortex nanoring Fe3O4 coated with hyaluronic acid (HA) nanoparticles (Fe3O4@HA, FVNH NPs) was firstly constructed. Additionally, the doxorubicin (DOX) was successfully enclosed inside the FVNH and released remotely for synergetic magnetic-thermal/chemo cancer therapy. Due to the ferrimagnetic vortex-domain state, the ring shape Fe3O4 displays a high specific absorption rate (SAR) under an external alternating magnetic field (AMF). Additionally, antitumor drug (DOX) can be encapsulated inside the single large hole of FVNH by the hyaluronic acid (HA) shell and quickly released in response the tumor acidic microenvironments and AMF. What's more, the non-loaded FVNH NPs show good biocompatibility but high cytotoxicity after loading DOX under AMF. Furthermore, the synthesized FVNH can efficiently reduce the transverse relaxation time and enhance negative magnetic resonance imaging (MRI). The impressive in vivo systemic therapeutic efficacy of FVNH was also proved in this work. Taken together, the results of this study demonstrate that the synthesized FVNH NPs offer the promise of serving as multifunctional theranostic nanoplatforms for medical imaging-guided tumor therapies.

Applications of phase change materials in smart drug delivery for cancer treatment.

Phase change materials (PCMs) are materials that are stimulated by the external enthalpy change (temperature) to realize solid-liquid and liquid-solid phase transformation. Due to temperature sensitivity, friendly modification, and low toxicity, PCMs have been widely used in smart drug delivery. More often than not, the drug was encapsulated in a solid PCMs matrix, a thermally responsive material. After the trigger implementation, PCMs change into a solid-liquid phase, and the loading drug is released accordingly. Therefore, PCMs can achieve precise release control with different temperature adjustments, which is especially important for small molecular drugs with severe side effects. The combination of drug therapy and hyperthermia through PCMs can achieve more accurate and effective treatment of tumor target areas. This study briefly summarizes the latest developments on PCMs as smart gate-keepers for anti-tumor applications in light of PCMs becoming a research hot spot in the nanomedicine sector in recent years.

Tribological Behaviors of Super-Hard TiAlN Coatings Deposited by Filtered Cathode Vacuum Arc Deposition.

High hardness improves the material's load-bearing capacity, resulting in the enhancement of tribological properties. However, the high hardness is difficult to achieve for TiAlN coating due to the transformation of the close-packed structure from cubic to hexagonal and the increase in the grain size when the Al content is high. In the present study, the ultrahard TiAlN coatings (hardness > 40 GPa) are successfully developed by filtered cathodic vacuum arc technology to study the effect of nitrogen flux rate on tribological behaviors. The highest hardness of 46.39 GPa is obtained by tuning the nitrogen flux rate to achieve the regulation of Al content and the formation of nanocrystalline. The stable fcc TiAlN phase is formed via the solid-phase reaction under a high nitrogen concentration, and more aluminum atoms replace the titanium atoms in the (Ti, Al)N solid solution. The high Al content of the Ti0.35Al0.65N coating has a nanocrystalline structure and the average crystalline size is 16.52 nm. The TiAlN coating deposited at a nitrogen flux rate of 60 sccm exhibits the best properties of a combination of microhardness = 2972.91 Hv0.5, H = 46.39 GPa, E = 499.4 Gpa, ratio H/E* = 0.093 and ratio H3/E*2 = 0.403. Meanwhile, the TiAlN coating deposited at 60 sccm shows the lowest average friction coefficient of 0.43 and wear rate of 1.3 × 10−7 mm3 N−1 m−1 due to the best mechanical properties.

Diffusion Tensor Imaging Revealed Microstructural Changes in Normal-Appearing White Matter Regions in Relapsing-Remitting Multiple Sclerosis.

Background: Axons and myelin sheaths are the physical foundation for white matter (WM) to perform normal functions. Our previous study found the metabolite abnormalities in frontal, parietal, and occipital normal-appearing white matter (NAWM) regions in relapsing-remitting multiple sclerosis (RRMS) patients by applying a 2D 1H magnetic resonance spectroscopic imaging method. Since the metabolite changes may associate with the microstructure changes, we used the diffusion tensor imaging (DTI) method to assess the integrity of NAWM in this study. Method: Diffusion tensor imaging scan was performed on 17 clinically definite RRMS patients and 21 age-matched healthy controls on a 3.0-T scanner. DTI metrics including fractional anisotropy (FA), mean diffusivity (MD), axial diffusivity (AD), and radial diffusivity (RD) were extracted from 19 predefined regions of interest (ROIs), which were generated by removing a mask of manually drawn probabilistic lesion map from the Johns Hopkins University white-matter atlas. The mean values of FA, MD, AD, and RD were compared between different groups in the same ROIs. Results: A probabilistic lesion map was successfully generated, and the lesion regions were eliminated from the WM atlas. We found that the RRMS patients had significantly lower FA in the entire corpus callosum (CC), bilateral of anterior corona radiata, and right posterior thalamic radiation (PTR). At the same time, RRMS patients showed significantly higher MD in the bilateral anterior corona radiata and superior corona radiata. Moreover, all AD values increased, and the bilateral external capsule, PTR, and left tapetum NAWM show statistical significance. What is more, all NAWM tracts showed increasing RD values in RRMS patients, and the bilateral superior corona radiata, the anterior corona radiata, right PTR, and the genu CC reach statistical significance. Conclusion: Our study revealed widespread microstructure changes in NAWM in RRMS patients through a ready-made WM atlas and probabilistic lesion map. These findings support the hypothesis of demyelination, accumulation of inflammatory cells, and axonal injury in NAWM for RRMS. The DTI-based metrics could be considered as potential non-invasive biomarkers of disease severity.

Electronic stopping power for slow ions in the low-hardness semimetal HgTe using first-principles calculations.

The electronic stopping power for low-velocity ions (including protons, [Formula: see text]-particles, and [Formula: see text]) is investigated in a novel semimetal HgTe system, where the data are obtained with the aid of Ehrenfest dynamics combined with time-dependent density functional theory. For the light projectile ions (protons and [Formula: see text]-particles), the linear and nonlinear behaviors of electronic stopping power in three different channel directions are analyzed in detail. In the case where the projectile ion is a proton, the linear results for the threshold velocity are correlated with an indirect band gap; the direction of the electronic stopping power depends on the radial drag force, the channeling electronic density and the trapped charge. More notably, we report an interesting channel-geometry fact, i.e. that the electronic stopping power of HgTe is powerfully modulated by the impact parameters. The parallel off-center tracks increase the electronic stopping power, making it more consistent with the SRIM data. In the case of an [Formula: see text]-particle as the projectile ion, nonlinear behavior that varies with velocity can be ascribed to the charge transfer, which is another mode of energy dissipation. In addition, when the slightly heavier projectile [Formula: see text] travels through the medium HgTe, the projectile [Formula: see text] can capture more free charges than the protons and [Formula: see text]-particles under the same circumstances. Especially, for the projectile in the off-channel, the electronic stopping power is close to the SRIM data with the decrease of the impact parameter. These results extend the study of radiation damage to a new field of materials.

Confocal total reflection X-ray fluorescence technology based on an elliptical monocapillary and a parallel polycapillary X-ray optics.

A total reflection X-ray fluorescence (TXRF) spectrometer based on an elliptical monocapillary X-ray lens (MXRL) and a parallel polycapillary X-ray lens (PPXRL) was designed. This TXRF instrument has micro focal spot, low divergence and high intensity of incident X-ray beam. The diameter of the focal spot of MXRL was 16.5 µm, and the divergence of the incident X-ray beam was 3.4 mrad. We applied this TXRF instrument to the micro analysis of a single-layer film containing Ni deposited on a Si substrate by metal vapor vacuum arc ion source.

Bacillaceae-derived peptide antibiotics since 2000.

Members of the Bacillaceae family, including Bacillus spp., Brevibacillus spp., Paenibacillus spp., Aneurinibacillus sp., and Halobacillus sp., are an important source of structurally diverse classes of short peptides of ∼ 30 residues or fewer possessing peculiar and rapid killing activity against various pathogens. Additionally, many have unique structures that enhance resistance to hydrolysis by proteases, and these are ideal therapeutic tools and potential alternatives to current antibiotics. The need for novel antibiotic lead compounds is urgent, and this review summarises 119 Bacillaceae compounds published since 2000, including 12 surfactin-like lipopeptides, 16 iturinic lipopeptides, fengycin C, 33 other cyclic lipopeptides, 26 linear lipopeptides, two thiopeptides, four 2,5-diketopiperazines, 20 typical cyclic peptides, and five standard linear peptides. The current and potential therapeutic applications of these peptides, including structure, antibacterial, antifungal, and antiviral activities, are discussed.

Drug "Pent-Up" in Hollow Magnetic Prussian Blue Nanoparticles for NIR-Induced Chemo-Photothermal Tumor Therapy with Trimodal Imaging.

The study reports a biocompatible smart drug delivery system based on a doxorubicin (DOX) blending phase-change material of 1-pentadecanol loaded hollow magnetic Prussian blue nanoparticles, resulting in HMNP-PB@Pent@DOX. The system possesses concentration-dependent high thermogenesis (>50 °C) when applying a near-infrared (NIR) laser irradiation only for 5 min. Furthermore, the system realizes near "zero release" of drug and is efficiently triggered by NIR for drug delivery in an "on" and "off" manner, thus inducing cell apoptosis in vitro and in vivo. Moreover, the system clearly indicates tumor site with trimodal imaging of magnetic resonance imaging, photoacoustic tomography imaging, and infrared thermal imaging. Furthermore, the system achieves efficient chemo-photothermal combined tumor therapy in vivo with 808 nm laser irradiation for 5 min at 1.2 W cm-2 , revealing the good tumor inhibition effect comparing with those of chemotherapy or photothermal therapy alone. The system is also confirmed to be biocompatible in regard to the mortality rate.

Complete Au@ZnO core-shell nanoparticles with enhanced plasmonic absorption enabling significantly improved photocatalysis.

Nanostructured ZnO exhibits high chemical stability and unique optical properties, representing a promising candidate among photocatalysts in the field of environmental remediation and solar energy conversion. However, ZnO only absorbs the UV light, which accounts for less than 5% of total solar irradiation, significantly limiting its applications. In this article, we report a facile and efficient approach to overcome the poor wettability between ZnO and Au by carefully modulating the surface charge density on Au nanoparticles (NPs), enabling rapid synthesis of Au@ZnO core-shell NPs at room temperature. The resulting Au@ZnO core-shell NPs exhibit a significantly enhanced plasmonic absorption in the visible range due to the Au NP cores. They also show a significantly improved photocatalytic performance in comparison with their single-component counterparts, i.e., the Au NPs and ZnO NPs. Moreover, the high catalytic activity of the as-synthesized Au@ZnO core-shell NPs can be maintained even after many cycles of photocatalytic reaction. Our results shed light on the fact that the Au@ZnO core-shell NPs represent a promising class of candidates for applications in plasmonics, surface-enhanced spectroscopy, light harvest devices, solar energy conversion, and degradation of organic pollutants.

Mixed-salt effects on the conformation of a short salt-bridge-forming α helix: a simulation study.

The structure of a single alanine-based ACE-AEAAAKEAAAKA-NH2 peptide in explicit aqueous solutions with mixed inorganic salts (NaCl and KCl) is investigated by using molecular simulations. The concentration of Na(+), c(Na(+)), varies from 0.0M to 1.0M, whereas the concentration of K(+) is 1-c(Na(+)). The simulated peptide is very sensitive to the change of concentration ratio between Na(+) and K(+). When the concentration ratio between Na^{+} and K^{+} is changed from 0.5/0.5, the structure of the peptide becomes loose or disordered. This specific phenomenon is confirmed via checking the changes of helix parameters and mapping the free energy along different coordinates. The higher normalized probability of forming direct and indirect salt bridges between residues Glu7(+) and Lys11(+) and the smallest probability of forming ringlike structures should be responsible for the stabilized helix structure in the 0.5 Na(+)/0.5 K(+) solution. Furthermore, a noticeable conformational transition from an extended helix to an α helix is found in the 0.5 Na(+)/0.5 K(+) solution, where a local ion cloud shows that some Na(+) ions in the inner shells are still directly binding with the peptide, while K(+) in the outer shells are moving into the inner shells, keeping the peptide in the collapsed state.

Collision dynamics of proton with formaldehyde: fragmentation and ionization.

Using time-dependent density functional theory, applied to the valence electrons and coupled non-adiabatically to molecular dynamics of the ions, we study the ionization and fragmentation of formaldehyde in collision with a proton. Four different impact energies: 35 eV, 85 eV, 135 eV, and 300 eV are chosen in order to study the energy effect in the low energy region, and ten different incident orientations at 85 eV are considered for investigating the steric effect. Fragmentation ratios, single, double, and total electron ionization cross sections are calculated. For large impact parameters, these results are close to zero irrespective of the incident orientations due to a weak projectile-target interaction. For small impact parameters, the results strongly depend on the collision energy and orientation. We also give the kinetic energy releases and scattering angles of protons, as well as the cross section of different ion fragments and the corresponding reaction channels.

Theoretical study on collision dynamics of H(+) + CH4 at low energies.

In this work we make an investigation on collision dynamics of H(+) + CH4 at 30 eV by using time-dependent density functional theory coupled with molecular dynamics approach. All possible reactions are presented based on 9 incident orientations. The calculated fragment intensity is in nice agreement with experimental results. The mechanism of reaction transition for dissociation and proton exchange processes is explained by the intra-molecule energy transfer. However, the energy loss of the proton is in poor agreement with experimental results. The discrepancy is attributed to the mean-field treatment of potential surface. We also studied the dependence on initial velocity of both proton and methane. In addition, we find that for dynamical evolution a different self-interaction correction (SIC) may lead to different results, but with respect to the position of rainbow angle, average-density SIC seems to have reasonable correction.

The effects of electron transfer on the energy loss of slow He²âº, C²âº, and C4⁺ ions penetrating a graphene fragment.

Electronic energy loss in the collision processes of slow ions with a graphene fragment is investigated by combining ab initio time-dependent density functional theory calculations for electrons with molecular dynamics simulations for ions in real time and real space. We study the electronic energy loss of slow He²âº, C²âº, and C4⁺ ions penetrating the graphene fragment as a function of the ion velocity, and establish the velocity-proportional energy loss for low-charged ions down to 0.1 a.u. One mechanism clarified in the simulations for electron transfer is polarization capture, which is effective for bare ions at low velocities. The other one is resonance capture, by which the incident ion can capture electrons from the graphene fragment to its electron affinity levels, which have the same, or nearly the same, energy as those of the electron donor levels. The results demonstrate that the nonlinear behavior of energy loss of C4⁺ is attributed to the large number of electrons captured by this multi-charged ion during the collision.

An effective method for state population within time-dependent density functional theory.

The determination of state population probability within the framework of time-dependent density functional theory (TDDFT) has remained a widely open question. The aim of this study is to find out whether and how this probability can be extracted from time-dependent density, which has been used as the basic variable within TDDFT. We propose an effective method to calculate state population probabilities, which has been well validated in benchmark case studies on nonresonant (detuned) Rabi oscillations of a Na atom, Na2 dimer, and Na4 cluster irradiated by a monochromatic laser.

Electron-ion coupling effects on radiation damage in cubic silicon carbide.

A two-temperature model has been used to investigate the effects of electron-ion coupling on defect formation and evolution in irradiated cubic silicon carbide. By simulating 10 keV displacement cascades under identical primary knock-on atom conditions, we find that the final displacement and the kinetic energy of the primary knock-on atom decrease rapidly with increasing electron-ion coupling strength. Moreover, by analyzing the number of peak defects, atomic and electronic temperatures, it is found that a higher number of peak defects is created for intermediate coupling strength due to the electronic temperature making a contribution to the disorder. Strong electron-ion coupling rapidly removes energy from the cascade, thus the number of peak defects is lower. Meanwhile, there is a non-monotonic trend in the relationship between the coupling strength and the time at which the temperature of atoms reaches the minimum. Furthermore, we discuss the mechanisms involved.