Study Of Dynamics Research Articles

Dynamical study of $T_{ss}$ systems at a chiral quark model

Abstract Since the discovery of $T_{cc}$ by LHCb, there has been considerable interest in $T_{cc}$ and its heavy-flavor partners. However, the study of its strange partner $T_{ss}$ has been largely overlooked. Within the framework of the chiral quark model, we conducted a systematic study of the bound states of $T_{ss}$ utilizing the Gaussian Expansion Method. Considering all physical channels with $01^{+}$, including molecular and diquark structures. Our calculations revealed that upon considering the coupling between diquarks and molecular states, we identified a deep bound state with a bounding energy of 60 MeV, primarily composed of $K K^{*}$. Using the $^3P_0$ model, we calculated the decay width of $K^{*}$ within the $KK^{*}$ bound state, which is approximated as the decay width of the bound state in the $T_{ss}$ system. The results indicate that due to the effect of binding energy, the decay width of $K^{*}$ in $KK^{*}$ is approximately $3$ MeV smaller than that of $K^{*}$ in vacuum. Additionally, resonance state calculations were performed. Utilizing the real-scaling method, we searched for possible resonance states in the $T_{ss}$ sysytem. Due to the strong attraction in the $[K^{*}]_8[K^{*}]_8$ configuration, four resonance states were found in the vicinity of $2.2$-$2.8$ GeV, predominantly featuring hidden-color structures, and their decay widths are all less than $10$ MeV. We strongly recommend experimental efforts to search for the resonance states in the $T_{ss}$ system predicted by our calculations.

Optimal Control of Underdamped Systems: An Analytic Approach

Optimal control theory deals with finding protocols to steer a system between assigned initial and final states, such that a trajectory-dependent cost function is minimized. The application of optimal control to stochastic systems is an open and challenging research frontier, with a spectrum of applications ranging from stochastic thermodynamics to biophysics and data science. Among these, the design of nanoscale electronic components motivates the study of underdamped dynamics, leading to practical and conceptual difficulties. In this work, we develop analytic techniques to determine protocols steering finite time transitions at a minimum thermodynamic cost for stochastic underdamped dynamics. As cost functions, we consider two paradigmatic thermodynamic indicators. The first is the Kullback–Leibler divergence between the probability measure of the controlled process and that of a reference process. The corresponding optimization problem is the underdamped version of the Schrödinger diffusion problem that has been widely studied in the overdamped regime. The second is the mean entropy production during the transition, corresponding to the second law of modern stochastic thermodynamics. For transitions between Gaussian states, we show that optimal protocols satisfy a Lyapunov equation, a central tool in stability analysis of dynamical systems. For transitions between states described by general Maxwell-Boltzmann distributions, we introduce an infinite-dimensional version of the Poincaré-Lindstedt multiscale perturbation theory around the overdamped limit. This technique fundamentally improves the standard multiscale expansion. Indeed, it enables the explicit computation of momentum cumulants, whose variation in time is a distinctive trait of underdamped dynamics and is directly accessible to experimental observation. Our results allow us to numerically study cost asymmetries in expansion and compression processes and make predictions for inertial corrections to optimal protocols in the Landauer erasure problem at the nanoscale.

Robust optical picometrology through data diversity

Topologically structured light contains deeply subwavelength features, such as phase singularities, and the scattering of such light can therefore be sensitive to the geometry or movement of scattering objects at such scales. Indeed, it has been shown recently that single-shot optical measurements can yield positional precision better than 100 pm (less than one five-thousandth of the wavelength λ) via a deep-learning-enabled analysis of scattering patterns. Measurement performance, and the extent to which it can be sustained, are constrained by the quality and depth of neural network training data and the stability of the experimental apparatus. Here, we show that a neural network can be trained through exposure to an extended envelope of instrumental/ambient noise conditions to robustly quantify picometric displacements of a target against orders-of-magnitude larger background fluctuations, to maintain precision and accuracy of 100–150 pm in optical measurements (at λ = 488 nm) of nanowire positional change. This capability opens up a range of application opportunities, for example in the optical study of nanostructural dynamics, stiction, material fatigue, and phase transitions.

Intravital imaging of pulmonary lymphatics in inflammation and metastatic cancer.

Intravital microscopy has enabled the study of immune dynamics in the pulmonary microvasculature, but many key events remain unseen because they occur in deeper lung regions. We therefore developed a technique for stabilized intravital imaging of bronchovascular cuffs and collecting lymphatics surrounding pulmonary veins in mice. Intravital imaging of pulmonary lymphatics revealed ventilation-dependence of steady-state lung lymph flow and ventilation-independent lymph flow during inflammation. We imaged the rapid exodus of migratory dendritic cells through lung lymphatics following inflammation and measured effects of pharmacologic and genetic interventions targeting chemokine signaling. Intravital imaging also captured lymphatic immune surveillance of lung-metastatic cancers and lymphatic metastasis of cancer cells. To our knowledge, this is the first imaging of lymph flow and leukocyte migration through intact pulmonary lymphatics. This approach will enable studies of protective and maladaptive processes unfolding within the lungs and in other previously inaccessible locations.

High-throughput optimized prime editing mediated endogenous protein tagging for pooled imaging of protein localization.

The subcellular organization of proteins carries important information on cellular state and gene function, yet currently there are no technologies that enable accurate measurement of subcellular protein localizations at scale. Here we develop an approach for pooled endogenous protein tagging using prime editing, which coupled with an optical readout and sequencing, provides a snapshot of proteome organization in a manner akin to perturbation-based CRISPR screens. We constructed a pooled library of 17,280 pegRNAs designed to exhaustively tag 60 endogenous proteins spanning diverse localization patterns and explore a large space of genomic and pegRNA design parameters. Pooled measurements of tagging efficiency uncovered both genomic and pegRNA features associated with increased efficiency, including epigenetic states and interactions with transcription. We integrate pegRNA features into a computational model with predictive value for tagging efficiency to constrain the design space of pegRNAs for large-scale peptide knock-in. Lastly, we show that combining in-situ pegRNA sequencing with high-throughput deep learning image analysis, enables exploration of subcellular protein localization patterns for many proteins in parallel following a single pooled lentiviral transduction, setting the stage for scalable studies of proteome dynamics across cell types and environmental perturbations.

Rice husk/glass fiber-reinforced poly(lactic acid) hybrid composites: rheological and dynamic mechanical study

Rice husk/glass fiber-reinforced poly(lactic acid) hybrid composites: rheological and dynamic mechanical study

A molecular dynamics study of the effects of silane and cellulose nanocrystals at a glass fiber and epoxy interphase

A molecular dynamics study of the effects of silane and cellulose nanocrystals at a glass fiber and epoxy interphase

Advancing Optoglycomics: Two Orthogonal Azobenzene Glycoside Antennas in One Glycocluster-Synthesis, Switching Cycles, Kinetics and Molecular Dynamics.

Carbohydrate recognition is essential for numerous biological processes and is governed by various factors within the supramolecular environment of the cell. Photoswitchable glycoconjugates have proven as valuable tools for the investigation and modulation of carbohydrate recognition as they allow to control the relative orientation of sugar ligands by light. In order to advance the possibilities of such an "optoglycomics" approach for the glycosciences, we have synthesized a biantennary glycocluster in which two glycoazobenzene antennas are conjugated to the 3- and 6-position of a scaffold glycoside. Orthogonal isomerization of the photoswitchable units was made possible by the different conjugation of the azobenzene moieties via an oxygen and a sulfur atom, respectively, and the ortho-fluorination of one of the azobenzene units. This design enabled a switching cycle comprising the EE, EZ and the ZZ isomer. This is the first example of an orthogonally photoswitchable glycocluster. The full analysis of its photochromic properties included the investigation of the isolated glycoazobenzene antennas allowing the comparison of the intra- versus the intermolecular orthogonal photoswitching. The kinetics of the thermal relaxation were analyzed in detail. A molecular dynamics study shows that indeed, the relative orientation of the glycoantennas and the distances between the terminal sugar ligands significantly vary depending on the isomeric state, as intended.

Exploring Chemical Space to Identify Partial Binders Against hMPV Nucleocapsid Protein.

Human metapneumovirus (hMPV) has gained prominence in recent times as the predominant etiological agent of acute respiratory tract infections. This virus targets children, the elderly, and individuals with compromised immune systems. Given the protracted duration of hMPV transmission, it is probable that the majority of children will have acquired the virus by the age of 5. In individuals with compromised immune systems, recurrence of hMPV infection is possible. As hMPV matures, it remains latent from the time of acquisition. The genome of hMPV encompasses a pivotal protein referred to as the nucleocapsid protein (N). This protein assumes the form of a left-handed helical nucleocapsid, enveloping the viral RNA genome. The primary function of this structure is to protect nucleases, rendering it a potentially promising target for therapeutic advancements. The present study employs a methodology that involves structure-based virtual screening, followed by molecular dynamics simulation at a 250-ns time scale, to identify potential natural molecules or their derivatives from the ZINC Database. These molecules are investigated for their binding properties against the hMPV nucleoprotein. Based on an evaluation of the docking score, binding site interaction, and molecular dynamics studies, it has been found that two naturally occurring molecules, namely M1 (ZINC85629735) and M3 (ZINC85569125), have shown notable docking scores of -9.6and -10.7 kcal/mol, acceptable RMSD, RMSF, Rg, and soon calculated from molecular dynamics trajectory associated with MMGBSA binding energy of -81.94 and -99.63 kcal/mol, respectively. These molecules have shown the highest binding affinity towardnucleocapsid protein and demonstrated promising attributes as potential binders against hMPV.

Few-femtosecond soft X-ray transient absorption spectroscopy with tuneable DUV-Vis pump pulses

Achieving few-femtosecond resolution for a pump-probe experiment is crucial to measuring the fastest electron dynamics and for creating superpositions of valence states in quantum systems. However, traditional UV-Vis pump pulses cannot achieve few-fs durations and usually operate at fixed wavelengths. Here, we present, to our knowledge, an unprecedented temporal resolution and pump tuneability for UV-Vis-pumped soft X-ray transient absorption spectroscopy. We have combined few-fs deep-UV to visible tuneable pump pulses from resonant dispersive wave emission in hollow capillary fiber with attosecond soft X-ray probe pulses from high harmonic generation. We achieve sub-5-fs time resolution, sub-fs interferometric stability, and continuous tuneability of the pump pulses from 230 to 700 nm. We demonstrate that the pump can initiate an ultrafast photochemical reaction and that the dynamics at different atomic sites can be resolved simultaneously. These capabilities will allow studies of the fastest electronic dynamics in a large range of photochemical, photobiological and photovoltaic reactions.

Hierarchically Porous Structured Adsorbents with Ultrahigh Metal-Organic Framework Loading for CO2 Capture.

Metal-organic frameworks (MOFs) have emerged as promising candidates for CO2 adsorption due to their ultrahigh-specific surface area and highly tunable pore-surface properties. However, their large-scale application is hindered by processing issues associated with their microcrystalline powder nature, such as dustiness, pressure drop, and poor mass transfer within packed beds. To address these challenges, shaping/structuring micron-sized polycrystalline MOF powders into millimeter-sized structured forms while preserving porosity and functionality represents an effective yet challenging approach. In this study, a facile and versatile strategy was employed to integrate moisture-stable and scalable microcrystalline MOFs (UiO-66 and ZIF-8) into a poly(acrylonitrile) matrix to fabricate readily processable, millimeter-sized hierarchically porous structured adsorbents with ultrahigh MOF loadings (∼90 wt %) for direct industrial carbon capture applications. These structured composite beads retained the physicochemical properties and separation performance of the pristine MOF crystal particles. Structured UiO-66 and ZIF-8 exhibited high specific surface areas of 1130 m2 g-1 and 1431 m2 g-1, respectively. The structured UiO-66 achieved a CO2 adsorption capacity of 2.0 mmol g-1 at 1 bar and a dynamic CO2/N2 selectivity of 17 for a CO2/N2 gas mixture with a 15/85 volume ratio at 25 °C. Furthermore, the structured adsorbents exhibited excellent cyclability in static and dynamic CO2 adsorption studies, making them promising candidates for practical application.

Electronic excitation-induced amorphization in GaN and β-Ga2O3: an ab initio molecular dynamics study

Electronic excitation-induced amorphization in GaN and β-Ga2O3: an ab initio molecular dynamics study

Molecular dynamics study of the mechanism of explosive boiling on hybrid wettability surfaces

In this work, molecular dynamics (MD) simulation is applied to study the effect of heating surfaces with different hydrophobicity occupancy ratios (the ratio of the surface area of hydrophobic spots to the total area of the heating surface) on the boiling process of the liquid film explosion. At the same time, the mechanism is revealed from the trajectory of argon atoms. The simulation results showed that the onset of explosive boiling was later for purely hydrophilic surfaces than for hybrid wettability surfaces with a hydrophobicity percentage of <11%. The earliest onset of explosive boiling was observed for the heated surfaces with a hydrophobicity ratio of 6%. In addition, it was found that the superheat required for explosive boiling tended to decrease first and then increase with the gradual increase of the hydrophobicity ratio. Hydrophobic spots arranged on the surface provided bubble nucleation earlier for explosive boiling while enhancing convective heat transfer and thermal perturbation. The critical heat flux (CHF) of the heated surfaces with a hydrophobicity ratio of <11% were all greater than that of the purely hydrophilic surfaces, and all reached the CHF before the purely hydrophilic surfaces.

Design of a novel EmTSP-3 and EmTIP based multi-epitope vaccine against Echinococcus multilocularis infection.

Current treatments and prevention strategies for echinococcosis are inadequate. Recent advancements in molecular vaccine development show promise against Echinococcus granulosus; however, Echinococcus multilocularis remains a challenge. A Multi-epitope Vaccine could potentially induce specific B and T lymphocyte responses, thereby offering protection against Echinococcus multilocularis infection. This study aimed to develop a MEV against alveolar echinococcosis. Key epitopes from the Echinococcus multilocularis proteins EmTSP3 and EmTIP were identified using immunoinformatics analyses. These analyses were conducted to assess the MEV feasibility, structural characteristics, molecular docking, molecular dynamics simulations, and immune simulations. The immunogenicity and antigenicity of the vaccine were evaluated through in vitro and in vivo experiments, employing ELISA, Western blotting, FCM, challenge infection experiments, and ELISPOT. The effective antigenicity and immunogenicity of MEV were demonstrated through immunoinformatics, as well as in vitro and in vivo experiments. In vitro experiments revealed that MEV increased the secretion of IFN-γ and IL-4 in PBMC and successfully bound to specific antibodies in patient serum. Furthermore, mice immunized with MEV developed a robust immune response, characterized by elevated levels of CD4+ and CD8+ T-cells, increased secretion of IFN-γ and IL-4 by specific Th1 and Th2 cells, and heightened serum antibody levels. Importantly, MEV reduced the weight of cysts by conferring resistance against echinococcosis. These findings suggest that MEV is a promising candidate for the prevention of Echinococcus multilocularis infection. A total of 7 CTL, 7 HTL, 5 linear B-cell, and 2 conformational B-cell epitopes were identified. The vaccine has demonstrated effective antigenicity and immunogenicity against AE through molecular docking, immune simulation, molecular dynamics studies, and both in vitro and in vivo experiments. It provides effective protection against Echinococcus multilocularis infection, thereby laying a foundation for further development.

Motivations, Choices, and Constraints of Italian Transgender Travelers: A Study of Tourism Dynamics within the Rainbow

This study explores the motivations, choices, and constraints shaping tourism behavior among transgender individuals living in Italy. Employing a mixed-methods approach, the research begins with quantitative data collection and analyses, followed by qualitative insights to uncover the multifaceted reasons that drive transgender individuals to engage in tourism. These motivations range from seeking personal authenticity to cultural exploration and community connection. This study also examines the intricate interplay of choice and constraint in shaping transgender travelers’ tourism experiences, highlighting the challenges they face and the strategies they use to cope with the obstacles they face within the tourism context. Given Italy’s persistent stereotypes and prejudices against gender and sexual minorities, this research provides a critical examination of the intersectionality of gender identity and tourism within a challenging cultural and legal landscape. The findings contribute to a deeper understanding of transgender travelers’ tourism experiences and offer valuable implications for industry stakeholders, policymakers, and scholars. By amplifying the voices of Italian transgender travelers, this study aims to foster greater inclusivity and recognition of their diverse needs and experiences within the tourism sector.

Images of the auditor’s job and associated emotions: a dynamic analysis

This study aims to understand the images that undergraduates have of the job of auditor and the emotions accompanying those pictures. Auditing is a public interest profession focused on ensuring integrity and credibility of companies’ performance and position. First, we relied on personal visualizations expressed by the participants to analyze their images about the auditor’s job, and their changes. After that, we analyzed the emotions accompanying auditor job images, including positive emotions such as enjoyment and hope, and negative emotions such as anger, anxiety, and boredom. We also examined the evolution of the outcome by analyzing the emotions at two timepoints to capture changes in emotions accompanying the image of the auditor’s job after a session focused on the profession. The results reveal that most participants relied on traditional images, although the classical view decreased after the activity. The emotional perception of the job of auditor was mostly positive. The evidence also suggests less unpleasant emotions associated with a contemporary vision compared with a traditional view. Notably, unpleasant emotions decreased after auditing activity in both visions, and pleasant emotions increased. Study participants’ characteristics also delve into different profiles, considering emotions accompanying auditor job images. The current study combines a dynamic study of emotions and research on perceptions of the auditor’s job through personal images, which is an innovation and advancement in the auditing field owing to the importance of the affective side in critical thinking, behavior, and decision making. The findings of this study also emphasize the need that universities rethink the approach and information provided to students about the auditor’s job promoting collaboration between professional and academic worlds to improve not only perceptions about the profession but also the affective side.

Hybrid Molecules Containing Methotrexate, Vitamin D, and Platinum Derivatives: Synthesis, Characterization, In VitroCytotoxicity, In Silico ADME Docking, Molecular Docking and Dynamics.

Designing hybrid-based drugs is one promising strategy for developing effective anticancer drugs that explore combination therapy to enhance treatment efficacy, overcome the development of drug resistance, and lower treatment duration. Bisphosphonates and Vitamin D are commonly administered drugs for the treatment of bone diseases and the prevention of bone metastases. Platinum-based and methotrexate are widely used anticancer drugs in clinics. However, their use is hampered by adverse side effects. Hybrid-based compounds containing either bisphosphonate, vitamin D, platinum-based or methotrexate were synthesized and characterized using FTIR, 1H-,31P, 13C-NMR, and UHPLC-HRMS which confirmed their successful synthesis. The hydroxyapatite bone binding assay revealed a promising percentage binding affinity of the bisphosphonate hybrid compounds. In vitro cytotoxicity assays on MCF-7 and HT-29 cell lines revealed a promising cytotoxic effect of hybrid 19 at 50 and 100 µg/mL on HT-29 and hybrid 15 on MCF-7 at 100 µg/mL. Molecular docking and dynamics simulation analysis revealed a binding affinity of -9.70 kcal/mol for hybrid 15 against Human 3 alpha-hydroxysteroid dehydrogenase type 3, showing its capability to inhibit Human 3 alpha-hydroxysteroid dehydrogenase type 3. The Swiss ADME, ProTox-II, GUSAR (General Unrestricted Structure-Activity Relationships), and molecular docking and dynamics studies revealed that these compounds are promising anticancer compounds.

Plankton Resting Stages Distribution in Bottom Sediments along the Confinement Gradient of the Taranto Sea System (Ionian Sea, Southern Italy)

The abundance distribution and species richness of encysted plankton have been investigated in the bottom sediments of the Taranto Marine System (southern Italy) for contributing to the understanding of plankton dynamics in a confined coastal area. This confined area is characterized by four contiguous basins with different degrees of confinement. The investigation was carried out in the fall season with the aim to intercept a period of rich cyst production from the plankton before overwintering. From the analysis of a total of 36 sediment samples, from 12 sample sites, the highest abundance of cysts and species richness were registered in the confined part of the system. A total of 103 cyst morphotypes have been recognized in the whole area, with highest abundances and taxa richness in the most confined stations. These results, suggesting a benthic-pelagic exchange of living matter, more intense in confined environments than in the open sea, highlight the necessity of (i) including the analysis of sediment cyst banks in studies of plankton dynamics, and (ii) to consider the role of confined areas, where the variability of environmental conditions favours a higher planktonic biodiversity in the sediments than in the water column.

Structural insights into polyethylene terephthalate (PET)-degrading archaeal lipase enzyme: An insilico approach

Biodegradation of plastic is the most eco-friendly degradation process conferred by various microbial enzymes, especially the lipase enzymes. The lipase enzymes depict a broad substrate range, high regio/stereoselectivity, and stability in organic solvents. However, enhancing the catalytic activity of lipases for industrial production remains a challenge, predominantly due to the need for their extensive mechanistic characterization. Here, we employed a multidisciplinary approach to illustrate the comprehensive physiochemical and mechanical properties of 102 lipase sequences from six different groups of plastic-degrading microorganisms. Molecular docking-based evaluation of the binding efficiencies of selected lipases with the most common plastic polymers- polyurethane (PUR) and polyethylene terephthalate (PET), revealed that the archaeal lipase had the lowest binding energy of −7.1 kcal/mol with PET. Remarkably, the molecular dynamic simulation studies (up to 100 ns) and very low RMSD (0.3 nm) and RMSF (0.25 nm) values further ascertained the stability of archaeal lipase after binding with PET polymer. Further, a 2.19 nm radius of gyration (Rg) within 100 ns simulation time, binding free energy ΔGTOTAL with −24.36 kcal/mol and entropy factor -TΔS 7.65 kcal/mol also indicated strong binding of archaeal lipase with PET polymer. The mechanistic exploration of archaeal lipase yielded valuable insights into its effective binding with PET polymer, paving the way for future lipase enzyme engineering and harnessing its industrial potential for plastic biodegradation.

Synthesis and Evaluation of 18F-Labeled Phenylpiperazine-like Dopamine D3 Receptor Radioligands for Positron Emission Tomography Imaging.

The dopamine D3 receptor (D3R) is important in the pathophysiology of various neuropsychiatric disorders, such as depression, bipolar disorder, schizophrenia, drug addiction, and Parkinson's disease. Positron emission tomography (PET) with innovative radioligands provides an opportunity to assess D3R in vivo and to elucidate D3R-related disease mechanisms. Herein, we present the synthesis of eight 18F-labeled phenylpiperazine-like D3R-selective radioligands possessing good radiochemical purity (>97%), in vitro stability (>95%), and befitting lipophilicity. Based on in vitro binding assays and static microPET studies, the phenylpiperazine-like radioligands [18F]FBPC01 and [18F]FBPC03 were chosen as lead radioligands targeting D3R. Molecular docking further elucidated their binding mechanism. Radiolabeling conditions were optimized and then applied to an automated radiolabeling process, affording products with high specific activity (>112 GBq/μmol). Dynamic rat PET study demonstrated the specific binding of [18F]FBPC01 and [18F]FBPC03 to D3R in the brain ventricles and the pituitary gland. Validated by dynamic PET data analysis, biodistribution study, and metabolism analysis, [18F]FBPC03 exhibited the highest PET signal-to-noise ratio, good D3R-specific binding in the brain ventricles and pituitary gland of rats with few off-target binding, negligible defluorination, and stable brain metabolism, which indicated that [18F]FBPC03 was a promising D3R radioligand.