High-energy Interactions Research Articles

An in silico approach uncovering the competency of oncolytic human adenovirus 52 for targeted breast cancer virotherapy

Breast cancer remains a major health threat throughout the world specifically in women above 30 years of age however, it is rarely known to affect men as well. It is characterized by the abnormal division of cells in the breast tissue resulting in the development of breast malignancies. Various risk factors contributing to breast cancer include age, family history, genetic mutations (chiefly in BRCA1 and BRCA2 genes) along with hormonal imbalances (oestrogen, progesterone, HER2). Early detection which can be obtained through frequent rounds of self-examination, mammographic scanning, and clinical assessment plays a crucial role in the prevention of the disease. In addition, appropriate diagnosis assists in better therapeutic responses. This study highlights the considerable health risks associated with the conventional treatment procedures which arise and increased demand of advanced, secure, and risk-free treatment alternatives. Oncolytic viruses are potentially apparent for the aim of improving cancer therapeutics with reduced side effects. These viruses act as the fundamental therapeutic agent themselves that selectively target and kill malignant cells without harm to healthy tissues. The key objective of the research is to provide evidence that Human Adenovirus 52 is a potent oncolytic virus and to highlight its capacity to target and eliminate cancer cells with precision while causing the least amount of harm to healthy tissues. Validating the in-silico method entails evaluating the precision and dependability of the computational modelling by contrasting the in-silico predictions with the findings from the experiments rank as the secondary objective. The workflow of this research utilized in-silico computational drug designing approaches including retrieval of tertiary structures of both the target Breast Cancer Type 1 Susceptibility Protein (BRCA1) and the viral Human Adenovirus 52 protein, their validation generating Ramachandran Plots determining favoured amino acid residue angles and prediction of their active residues. Furthermore, the study focused on the molecular dynamics docking of proteins, interpretation of molecular interactions between the docked complex, as well as the assessment of the molecular dynamic simulations (MD) in addition to their MMGBSA binding energy calculations. A successful docking between BRCA1 and Adenovirus protein provided a significant score of 329.2 +/- 24.3, furthermore, MD simulations showed a high RMSD peak at 2.8 Å, RMSF were maximum at 3.5 Å with highest protein–protein interaction, the radius of gyration was stable throughout the simulation representing elastic stability along with a high energy interaction value of - 7882 kCal/mol. Moreover, the MMGBSA calculation results showed a notable release of binding free energy of - 68.96 kCal/mol demonstrating effective bond formation between the docked complex. These findings propose the effectiveness of Human Adenovirus 52 to treat cancer. The selected oncolytic Human Adenovirus 52 is a potential candidate for the target specific treatment of breast cancer through virotherapy. This computer-aided drug discovery presents significant potential in targeting cancer cells and would assist in the development of potent drug reagents for the cancer therapy.

Proton-air interactions at ultra-high energies in muon-depleted air showers with different depths

The hardness of the energy spectrum of neutral pions produced in proton-air interactions at ultra-high energies, above 1018 eV, is constrained by the steepness of the shower-to-shower distribution of the number of muons in muon-depleted extensive air showers.In this work, we find that this steepness, quantified by the parameter Λμ, evolves with the depth of the shower maximum, Xmax, assuming a universal value for shallow showers and an enhanced dependence on the high-energy hadronic interaction model for deep showers. We show that Xmax probes the so-called hadronic activity of the first proton-air interaction, thus allowing direct access to the energy spectrum of neutral pions in different regions of its kinematic phase space.We verify that the unbiased measurement of Λμ is possible for realistic mass composition expectations. Finally, we infer that the statistical precision in Λμ required to distinguish between hadronic interaction models can be achieved in current extensive air shower detectors, given their resolution and exposure.

Study of the strong coupling constants, α<sub>s</sub> (q<sup>2</sup> ) of π- and K<sup>0</sup> mesons from π<sup>-</sup>+p and π<sup>-</sup>+C interactions at 40 GeV/c

This paper is devoted to the production of π-and K0 mesons from π-+p→π-+X and π-+C→π-,K0+X interactions at 40 GeV/c as a function of the square of four momentum transfer. The cut parameter of the strong coupling constant is taken as Λac2=ma2+mc2. Values of the strong coupling constant are then compared to leading-order and next-to-leading-order perturbative QCD calculations for the first time. Agreement between the experimental data and theory is good, thus providing a precision test of QCD at large momentum transfers (q). The strong coupling constant αs is extracted as a function of q, showing a good agreement with the renormalisation group equation and with previous analyses. As the momentum transfers increases, the running coupling constant decreases. For each high-energy interaction, a quantity called the cut parameter is chosen differently depending on the secondary particles produced by the reaction. For each high-energy interaction, a quantity called the cut parameter is chosen differently depending on the secondary particles produced by the reaction.

Graphene reinforced magnesium metal matrix composites by infiltrating coated-graphene preform with melt

Graphene’s exceptional mechanical, electrical, and thermal conductivity capabilities make it an ideal reinforcement for metal matrix composites. However, graphene is hard to be dispersed in the melt metal due to its high surface energy, non-wetting nature, and strong van der Waals interactions between graphene sheets, which weaken the reinforcing efficiency of composites. A novel process by infiltrating the coated-graphene preform with melt magnesium was proposed to improve the dispersion of graphene in the magnesium matrix. Graphene preforms with oriented pores were prepared by a directional freeze-drying method. Magnesium oxide coatings were deposited on the surface of graphene inside the graphene preform using the evaporation of magnesium atoms to enhance the strength as well as the wettability between the preform and magnesium matrix. Magnesium matrix composites were fabricated by liquid-solid pressure infiltrating coated-graphene preform with molten magnesium. The microstructure of graphene preforms and composites and mechanical properties of the composites were characterized. The results show that graphene is uniformly dispersed in the matrix and presents a reticular structure, and the hardness, elastic modulus, and compressive strength of the composite were improved apparently compared to the matrix. This study suggests that the method of preparing composites by infiltration provides a novel strategy for fabricating nano-material reinforced magnesium matrix composites.

Lateral Distribution Function Estimation of Electrons and Muons using Nishimura-Kamata-Greisen Function

Abstract The density of charged particles in extensive air showers reaching the surface of the Earth was calculated by estimating the lateral distribution function (LDF) of different primary particles at high energies. LDF simulation was performed using the AIRES system (version 19.04.10), a set of programs and subroutines designed to simulate ultra-high-energy air showers resulting from the interaction of cosmic rays with the Earth’s atmosphere. This system includes algorithms for fast simulation and output data management, and can simulate particle showers realistically and manage the related data efficiently. Its aim is to contribute to research on high-energy cosmic ray interactions for two charged particles, like muons and electrons, at very high energies (1016, 1018, and 1019 eV) and taking into account the effect of particles, such as protons, helium nuclei, and iron nuclei, and primary energies and zenith angles (0°, 20°, and 40°). The LDF was also calculated using the Nishimura–Kamata–Greisen function, and good agreement was found with the results produced by the AIRES system for high-energy muons and electrons created by primary particles.

Emergence of Interfacial Magnetism in Strongly-Correlated Nickelate-Titanate Superlattices.

Strongly-correlated transition-metal oxides are widely known for their various exotic phenomena. This is exemplified by rare-earth nickelates such as LaNiO3, which possess intimate interconnections between their electronic, spin, and lattice degrees of freedom. Their properties can be further enhanced by pairing them in hybrid heterostructures, which can lead to hidden phases and emergent phenomena. An important example is the LaNiO3/LaTiO3 superlattice, where an interlayer electron transfer has been observed from LaTiO3 into LaNiO3 leading to a high-spin state. However, macroscopic emergence of magnetic order associated with this high-spin state has so far not been observed. Here, by using muon spin rotation, x-ray absorption, and resonant inelastic x-ray scattering, direct evidence of an emergent antiferromagnetic order with high magnon energy and exchange interactions at the LaNiO3/LaTiO3 interface is presented. As the magnetism is purely interfacial, a single LaNiO3/LaTiO3 interface can essentially behave as an atomically thin strongly-correlated quasi-2D antiferromagnet, potentially allowing its technological utilization in advanced spintronic devices. Furthermore, its strong quasi-2D magnetic correlations, orbitally-polarized planar ligand holes, and layered superlattice design make its electronic, magnetic, and lattice configurations resemble the precursor states of superconducting cuprates and nickelates, but with an S→1 spin state instead.

A polarizable valence electron density based force field for high-energy interactions between atoms and molecules.

High-accuracy molecular force field models suited for hot gases and plasmas are not as abundant as those geared toward ambient pressure and temperature conditions. Here, we present an improved version of our previous electron-density based force field model that can now account for polarization effects by adjusting the atomic valence electron contributions to match abinitio calculated Mulliken partial charges. Using a slightly modified version of the Hohenberg-Kohn theorem, we also include an improved theoretical formulation of our model when applied to systems with degenerate ground states. We present two variants of our polarizable model, fitted from abinitio reference data calculated at CCSD(T)/cc-pVTZ and CCSD(T)/CEP-31G levels of theory, that both accurately model water dimer interaction energies. Further improvements include the additional interaction components with fictitious non-spherically symmetric, yet atom-centered, electron densities and fitting the exchange and correlation coefficients against analytical expressions. The latter removes all unphysical oscillations that are observed in the previous non-polarizable variant of our force field.

Sm3+ doping-adjusted mechanical, dielectric, and radiation shielding properties of cobalt copper nanoferrites

The scarcity of research on the shielding properties of spinel ferrites underscores the necessity for more rigorous investigations. Consequently, this study introduces a facile synthesis method for Co, Cu, and Sm spinel nanoferrites (referred to as CCS nanoferrites) using the citrate combustion technique. The investigation focuses on their mechanical, dielectric, and gamma-ray shielding parameters. Gamma-ray shielding features are obtained theoretically via the Phy-X database. The particle size, nature, and distribution of the present CCS nanoferrites were analyzed using HR-TEM microscopy. HR-TEM results reveal both the spherical shapes and the aggregation of nanoparticles. These observations can be attributed to the interplay of high surface energy and magnetic interactions among the components of the CCS nanoferrites. The Co0.5Cu0.5Sm0.15Fe1.85O4 nanoferrite exhibits an optimal dielectric constant value of 4587, with an enhanced ratio of 1618% compared to the pristine CCS0 sample. Additionally, it demonstrates an optimal conductivity of 38.59 μ (Ω·m)−1, with an enhanced ratio of 1105%. Furthermore, the loss is reduced to 2.65, showing an improvement ratio of 54% compared to the pristine nanoferrite at room temperature and 50 Hz. Moreover, the longitudinal modulus, shear modulus, Young's modulus, and bulk modulus of the nanoferrite Co0.5Cu0.5Sm0.15Fe1.85O4 were increased from 1.79 to 4.96 GPa, 0.32–0.93 GPa, 0.88–2.56 GPa, and 1.37–3.73 GPa, respectively, when compared to the pristine sample. The comparative study of half-value layers at 0.662 MeV revealed that CCS nanoferrites exhibit smaller half-value layers than common radiation shielding materials. Additionally, the study highlighted the enhanced radiation shielding performance of the nanoferrites. Concerning the dielectric, mechanical, and ionizing radiation shielding properties of the CCS spinel nanoferrites, the CCS5 (with the highest Sm content) has the optimum ionizing radiation shielding ability with the highest dielectric and mechanical parameters compared to the other samples. The implications of these findings extend to potential applications in biomedicine, radiation protection, and the optimization of electronic devices operating in radiation fields.

A Simple Electron-Density Based Force Field Model for High-Energy Interactions between Atoms and Molecules.

In high-energy molecular dynamics or Monte Carlo simulations, standard force fields optimized for simulations at ambient temperatures are inadequate. This is largely because their repulsive parts have been regarded as not very significant, even well below zero interaction energies. It is, therefore, not obvious which force fields to resort to for simulating hot gases or plasmas. A force field model that uses the electronic densities of noninteracting atoms or molecules within the pair approximation is introduced. We start by deriving a naïve model that neglects any exchange and correlation effects between the electronic clouds and then correct this model by adding a term calibrated from ab initio calculations using the CCSD(T)/cc-pVTZ level of theory. The resulting expression for this term can be regarded as a simple exchange-correlation function. We compare the results for the repulsive part of the potential energy hypersurfaces with the force fields commonly used on some dimers of small molecules.

Derivation And Applications of The Lorentz Transformation

The Lorentz transformation is a foundational mathematical construction that has revolutionized people’s comprehension of space, time, and motion within the realm of special relativity. Crafted through the collaborative insights of Lorentz and Einstein, it offers a profound perspective on the intricate fabric of the universe. By delving into the intricate interplay between space and time, the Lorentz transformation transcends traditional Newtonian notions, providing a groundbreaking framework to grasp the behavior of matter and energy in the cosmos. This paper embarks on a meticulous exploration, deriving the Lorentz transformation equations from first principles. It subsequently delves into a captivating journey through its multifaceted applications. From unraveling the mysteries of high-energy particle interactions to enhancing the accuracy of global navigation systems, the reach of the Lorentz transformation extends across diverse scientific and technological domains. The applications include elucidating counterintuitive effects like time dilation and length contraction, elucidating the mass-energy equivalence principle, and facilitating precise measurements in high-speed scenarios like medical imaging. Moreover, the Lorentz transformation guides people’s understanding of electromagnetic fields and underpins advancements in nuclear energy and aerospace technology.

In silico approach revealed the membrane receptor PHO36 as a new target for synthetic anticandidal peptides.

Aim: Synthetic antimicrobial peptides (SAMPs) present the potential to fight systemic fungal infections. Here, the PHO36 receptor from Candida albicans was analyzed by in silico tools as a possible target for three anticandidal SAMPs: RcAlb-PepIII, PepGAT and PepKAA.Materials & methods: Molecular docking, dynamics and quantum biochemistry were employed to understand the individual contribution of amino acid residues in the interaction region.Results: The results revealed that SAMPs strongly interact with the PHO36 by multiple high-energy interactions. This is the first study to employ quantum biochemistry to describe the interactions between SAMPs and the PHO36 receptor.Conclusion: This work contributes to understanding and identifying new molecular targets with medical importance that could be used to discover new drugs against systemic fungal infections.

Exploring the Power of Graph Theory in Hadron Theory: From Bound States to Quark Systems

<p>The article discusses how graph theory has been utilized in hadron theory for high energy interactions in recent years. The paper emphasizes the significance of a visual perspective throughout the discussion and explores how graph theory can aid in creating various systems such as bound state systems. Additionally, the paper delves into how graph theory has been used to develop few-body quark systems and how it can connect with adjacency and incidence matrices in the graph theory by providing examples of how these fundamental principles have been applied to topics ranging from hadronic bound states.</p>

Phytochemicals as potential inhibitors of interleukin-8 for anticancer therapy: in silico evaluation and molecular dynamics analysis

Within the realm of soluble factors that have emerged as potential targets for therapeutic intervention, the chemokine interleukin-8 (IL-8) has garnered attention as a potential contributor to treatment responses in various cancer types. The utilization of naturally occurring anticancer compounds for treating cancer patients has shown substantial advancements in survival rates across early and advanced stages of the disease. In silico research findings provide support for the application of phytochemicals as potential inhibitors of IL-8, and phytochemicals exhibiting a high binding free energy and crucial interactions display promising anticancer properties, positioning them as candidates for future drug development. Noteworthy phytochemicals such as IMPHY006634 (Isohydnocarpin), IMPHY007957 (Chitranone) and IMPHY013015 (1-Hydroxyrutaecarpine) were predicted to possess inhibitory activity against IL-8, with calculated energies ranging from −9.9 to −9.1 kcal/mol, respectively. Several hydrogen bonds, including common amino acid residues Lys9 and CYS48, were identified. Molecular dynamics calculations conducted on these potent inhibitors demonstrated their stability throughout a 200 ns simulation, as indicated by metrics such as RMSD, RMSF, Rg, SASA, H-bonds, PCA and FEL analysis. Moreover, PASS analysis and adherence of these natural compounds to drug-likeness rules like Lipinski’s further strengthen their candidacy. Considering these calculations and various parameters, these three prominent natural compounds emerge as promising candidates for anti-IL-8 therapy in the management of cancer. Communicated by Ramaswamy H. Sarma

Intra- and Intermolecular Cation-π Interactions between Onium Salts and Alkynes/Acetylene: Experimental and Theoretical Insights.

Cation-π interactions between various onium salts, alkynes, and acetylene were studied, taking into account the substituents of the triple bond, the nature of the anions, and the polarity of the solvent, through a combination of MP2 calculations and experiments. In an intramolecular setting, these data (including single-crystal X-ray crystallography) concurred with the stability of folded conformers of alkynyl onium salts, even substituted with electron-withdrawing groups. To examine the contribution of these interactions on the alkyne electronic population, a thorough in silico study was carried out using natural bonding orbital analysis of the conformers. Intramolecular interactions from sulfonium salt tethered to phenylalkyne were highlighted, as illustrated above by the computed folded conformation (MP2) along with noncovalent interaction (NCI) analysis. Furthermore, investigations of intermolecular interactions, involving acetylene or phenylacetylene with various onium ions, revealed the high energy interactions of their complexes with phenyldimethylsulfonium chloride, as illustrated above with the complex PhC≡CH/PhMe2SCl (MP2 calculations and NCI analysis).

The all-particle energy spectrum of cosmic rays from 10 TeV to 1 PeV measured with HAWC

The HAWC observatory is an air-shower detector, which is designed to study both astrophysical gamma-rays in the TeV region and galactic cosmic rays in the energy interval from 1 TeV to 1 PeV. This energy regime is interesting for cosmic ray research, since indirect observations overlap with direct measurements, which offers the opportunity for cross calibration and studies of experimental systematic errors in both techniques. One quantity that could help for this purpose is the all-particle energy spectrum of cosmic rays. In this work, we present an update of HAWC measurements on the total cosmic-ray energy spectrum between 10 TeV and 1 PeV. The spectrum was obtained from an unfolding analysis of almost two years of HAWC’s data, which was collected from January, 2018 to December, 2019. For the energy estimation, we employed the high-energy hadronic interaction model QGSJET-II-04. As in a previous work of HAWC, published in 2017, we observed the presence of a knee-like feature in the region of tens of TeV.

Strongly intensive variable in the model of high-energy pp interactions with the formation of string clusters

Strongly intensive variable in the model of high-energy pp interactions with the formation of string clusters

A multi-channel U-Matrix model of hadron interaction at high energy

The present phenomenological study investigates a multi-channel model of high-energy hadron interactions by considering a full parton configurations space and the U-matrix unitarisation scheme of the elastic amplitude, comparing it to the two-channel model, and examining the consequences of up-to-date high-energy collider data on the best fits to various hadronic observables in pp and poverline{p} collisions. The findings of this study reveal that the data are well-fitted with the multi-channel model and that the difference compared to the two-channel one is negligible. Of particular significance is the observation that the U-matrix unitarisation is likely incompatible with uncorrelated pomeron exchange, as suggested by the equivalence between the U-matrix multi-channel and eikonal two-channel descriptions. Based on our best fit, predictions for the ρ parameter, the double diffractive cross-section, and the elastic differential cross-section are provided. We shed light on the effect of taking into account a multi-channel model on present and future cosmic ray data.

Tailored nanofibrous molecularly imprinted polymers for selective removal of di(2-ethylhexyl) phthalate: A computer-aided design and synthesis approach

This study aimed to develop molecularly imprinted polymer nanofibers (MIP-NFs) for the selective removal of di(2-ethylhexyl) phthalate (DEHP). Fifteen commonly used monomers were screened using computational calculations to determine the most suitable functional monomer for MIP-NFs synthesis. Methyl methacrylate (MMA) was selected based on its high binding energy (104.254 kJ mol−1) and strong hydrophobic interaction with DEHP in acetonitrile. The MIP-NFs were synthesized via a precipitation polymerization reaction using MMA as the functional monomer, ethylene glycol dimethacrylate (EGDMA) as the crosslinker, DEHP as the molecule template, and benzoyl peroxide (BPO) as the initiator. The resulting MIP-NFs exhibited a highly porous and fibrous structure with a larger surface area, pore volume, and pore diameter size compared to non-imprinted polymer nanofibers (NIP-NFs) and PAN-NFs. The Freundlich isotherm model was found to be the most suitable for describing the DEHP adsorption process by MIP-NFs, and the imprinting factor (IF) >1 indicated that MIP-NFs had a higher affinity for DEHP than NIP-NFs. The pseudo-second-order model better explained the adsorption process of MIP-NFs, and selectivity studies demonstrated that DEHP could selectively adsorb onto MIP-NFs. These results suggest that MIP-NFs have great potential in various applications such as water treatment and environmental remediation.

Anion regulation strategy of lithium-aluminum layered double hydroxides for strengthening resistance to deactivation in lithium recovery from brines

Lithium aluminum layered double hydroxides (LiAl-LDHs) have emerged as the most promising adsorbent for lithium extraction from salt lake brines. However, the development of LiAl-LDHs is impeded by their susceptibility to structural collapse and deactivation during desorption process. Herein, an interlayer anion regulation strategy was proposed to endow LiAl-LDHs with superior resistance to deactivation induced by excessive Li+ deintercalation through strengthening the interlayer interactions. Consequently, a novel LiAl-LDH with interlayer Cl− partially replaced by PO43− (LiAl-LDH-P) was synthesized by coupling PO43− intercalation with Li+ insertion during co-precipitation. Combining DFT calculations and elution strength experiments, it was revealed that the intercalated PO43− could anchor Li+ into the vacancies of Al-O octahedron via high interlayer binding energy and strong electrostatic interaction, which imparted LiAl-LDH-P with an excellent anti-elution deactivation ability. Moreover, LiAl-LDH-P presented distinctly advanced compared to commercialized and reported LiAl-LDHs, with extraordinary Li+ adsorption capacity (9.35 mg/g), selectivity (separation factors of 270.3, 450.3, 453.7 for Li+/Na+, Li+/K+, Li+/Mg2+, respectively), and reusability in Lop Nor brine, even at the ultra-high eluent consumption. Furthermore, the physicochemical properties and Li+-extraction mechanism of the LiAl-LDH-P were investigated as well. This work provides a promising strategy to solve the current deactivation of LiAl-LDHs and offers a prospective adsorbent for Li+ extraction from brine.

Ultrafast, room temperature rejuvenation of SiC Schottky diodes from forward current-induced degradation

In this work, we demonstrate the rejuvenation of Ti/4H-SiC Schottky barrier diodes after forward current-induced degradation, at room temperature and in a few seconds, by exploiting the physics of high-energy electron interactions with defects. The diodes were intentionally degraded to a 42% decrease in forward current and a 9% increase in leakage current through accelerated electrical stressing. The key feature of our proposed rejuvenation process is very high current density electrical pulsing with low frequency and duty cycle to suppress any temperature rise. The primary stimulus is, therefore, the electron wind force, which is derived from the loss of the momentum of the high energy electrons upon collision with the defects. Such defect-specific or “just in location” mobilization of atoms allows a significant decrease in defect concentration, which is not possible with conventional thermal annealing that requires higher temperatures and longer times. We show evidence of rejuvenation with additional improvement in leakage current (16%) and forward current (38%) beyond the pristine condition. Transmission electron microscopy, geometric phase analysis, Raman spectroscopy, and energy dispersive x-ray-spectroscopy reveal the enhancement of defects and interfaces. The ultrafast and room temperature process has the potential for rejuvenating electronic devices operating in high power and harsh environmental conditions.