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This research examines the nonadiabatic dynamics of cyclobutanone after excitation into the n → 3s Rydberg S2 state. It stems from our contribution to the Special Topic of the Journal of Chemical Physics to test the predictive capability of computational chemistry against unseen experimental data. Decoherence-corrected fewest-switches surface hopping was used to simulate nonadiabatic dynamics with full and approximated nonadiabatic couplings. Several simulation sets were computed with different electronic structure methods, including a multiconfigurational wavefunction [multiconfigurational self-consistent field (MCSCF)] specially built to describe dissociative channels, multireference semiempirical approach, time-dependent density functional theory, algebraic diagrammatic construction, and coupled cluster. MCSCF dynamics predicts a slow deactivation of the S2 state (10 ps), followed by an ultrafast population transfer from S1 to S0 (<100 fs). CO elimination (C3 channel) dominates over C2H4 formation (C2 channel). These findings radically differ from the other methods, which predicted S2 lifetimes 10–250 times shorter and C2 channel predominance. These results suggest that routine electronic structure methods may hold low predictive power for the outcome of nonadiabatic dynamics. [ABSTRACT FROM AUTHOR]

The onset of malaria causes the induction of various inflammatory markers in the host's body, which in turn affect the body's homeostasis and create several cerebral complications. Polarization of myeloid-derived suppressor cells (MDSCs) from the classically activated M1 to alternatively activated M2 phenotype increases the secretion of pro-inflammatory molecules. Treatment with recombinant IL-33 (rIL-33) not only alters this MDSC's polarization but also targets the glycolysis pathway of the metabolism in MDSCs, rendering them less immunosuppressive. Along with that, the Helper T-cells subset 17 (Th17)/T regulatory cells (Tregs) ratio is skewed towards Th17, which increases inflammation by producing more IL-17. However, treating with rIL-33 also helps to restore this ratio, which brings back homeostasis. During malaria infection, there is an upregulation of IL-12 production from dendritic cells along with a distorted myeloid dendritic cells (mDC)/plasmacytoid dendritic cells (pDC) ratio towards mDCs promoting inflammation. Administering rIL-33 will also subvert this IL-12 production and increase the population of pDC in the host's immune system during malaria infection, thus restoring mDC/pDC to homeostasis. Therefore, treatment with rIL-33 to reduce the pro-inflammatory signatures and maintenance of immune homeostasis along with the increase in survivability could be a potential therapeutic approach for cerebral malaria. [ABSTRACT FROM AUTHOR]

Oral Squamous Cell Carcinoma (OSCC) is the most common oral cancer, and its behavior can be analyzed using bio-impedance. A single dispersion Cole model is designed using active block Extra X Current Conveyor (EX-CCII), which generates the existing practical oral OSCC bio-impedance data. An experimental result of cancer bio-impedance in the 20 Hz to 5 MHz range is well modeled with an active block EX-CCII resistors (R ∞ and R1) and fractional capacitor (Cα). The proposed design can serve as a step forward for designing a purposeful method for analyzing the behavior of oral cancer impedance without any practical data. The functionality of the proposed electrical circuit for OSCC is well verified through PSPICE simulation using both 0.25 μm CMOS TSMC Technology parameters and the macro model of EX-CCII. Simulation results agree well with experimental bio-impedance data. [ABSTRACT FROM AUTHOR]

Metanil yellow (MY) is a widely used colour additive to impart yellow or orange hues in food items to make it more attractive to consumers. Previous studies have shown that MY can put a negative impact to our health and various physiologic parameters. In this study we have tried to demonstrate a detailed effect of MY consumption during gestation period as well as lactation period within rats by using Wister albino rat as an experimental model. We have found that increased consumption of MY through various food sources can interfere with oxygen carrying capacity of blood to various tissues. Liver and kidneys are largely affected among the vital organs due to increased catalase activity (which can generate ROS) within those tissues. We observed shortened estrous cycles within MY treated groups. The pups of MY treated rats have shown stunted growth when compared to control group. [ABSTRACT FROM AUTHOR]

Pyrene fluorescence after a high-energy electronic excitation exhibits a prominent band shoulder not present after excitation at low energies. The standard assignment of this shoulder as a non-Kasha emission from the second-excited state (S2) has been recently questioned. To elucidate this issue, we simulated the fluorescence of pyrene using two different theoretical approaches based on vertical convolution and nonadiabatic dynamics with nuclear ensembles. To conduct the necessary nonadiabatic dynamics simulations with high-lying electronic states and deal with fluorescence timescales of about 100 ns of this large molecule, we developed new computational protocols. The results from both approaches confirm that the band shoulder is, in fact, due to S2 emission. We show that the non-Kasha behavior is a dynamic-equilibrium effect not caused by a metastable S2 minimum. However, it requires considerable vibrational energy, which can only be achieved in collisionless regimes after transitions into highly excited states. This strict condition explains why the S2 emission was not observed in some experiments. [ABSTRACT FROM AUTHOR]

Myeloid-Derived Suppressor Cells (MDSCs), also known as 'Natural Suppressor Cells (NSCs)', 'Immature Myeloid Cells, (IMCs), or 'Myeloid Suppressor Cells' (MSCs), are renowned for suppressing the immune functioning of T lymphocytes. Depending on the structural similarity with neutrophils and monocytes, MDSCs can be classified as polymorphonuclear MDSCs (PMN-MDSCs) and monocytic MDSCs (M-MDSCs). On the other hand, T cells, generally subdivided into CD4+ and CD8+ groups based on the surface glycoprotein, are crucial for generating an adaptive immune response. During the event of an infection, MDSCs and T cells, along with other immune regulatory cells, interplay and generate a robust host immune response against the invading pathogens. In this review, we have highlighted the role of MDSCs and different subsets of CD4+ T cells, such as Th1, Th2, Th17, Th9, Th22, Treg, Tfh, and Tr1 with and various transcription factors associated with them, in different well known bacterial, viral, parasitic and fungal diseases. Changes in the MDSC population were found to be associated with either promotion or suppression of T cell subsets in different infections. The relative frequency and absolute numbers of MDSCs in the peripheral blood, therefore, may serve as an important marker useful in future immunotherapeutics. [ABSTRACT FROM AUTHOR]

Excited states relaxation in complex molecules often involves two types of nonradiative transitions, internal conversion (IC) and intersystem crossing (ISC). In the situations when the timescales of IC and ISC are comparable, an interplay between these two types of transitions can lead to complex nonadiabatic dynamics on multiple electronic states of different characters and spin multiplicities. We demonstrate that the generalized ab initio multiple spawning (GAIMS) method interfaced with the fast graphics processing unit-based TeraChem electronic structure code can be used to model such nonadiabatic dynamics involving both the IC and ISC transitions in molecules of moderate size. We carried out 1500 fs GAIMS simulations leading to the creation of up to 2500 trajectory basis functions to study the excited states relaxation in 2-cyclopentenone. After a vertical excitation from the ground state to the bright S2 state, the molecule quickly relaxes to the S1 state via conical intersection. The following relaxation proceeds along two competing pathways: one involves IC to the ground state, and the other is dominated by ISC to the low-lying triplet states. The time constants describing the population transfer between the six lowest singlet and triplet states predicted by the GAIMS dynamics are in good agreement with the characteristic times of IC and ISC obtained from the analysis of the time-resolved photoelectron spectrum. [ABSTRACT FROM AUTHOR]

Recent studies have linked spreading depolarization (SD, an electro-chemical wave in the brain following stroke, migraine, traumatic brain injury, and more) with increase in cerebrospinal fluid (CSF) flow through the perivascular spaces (PVSs, annular channels lining the brain vasculature). We develop a novel computational model that couples SD and CSF flow. We first use high order numerical simulations to solve a system of physiologically realistic reaction–diffusion equations which govern the spatiotemporal dynamics of ions in the extracellular and intracellular spaces of the brain cortex during SD. We then couple the SD wave with a 1D CSF flow model that captures the change in cross-sectional area, pressure, and volume flow rate through the PVSs. The coupling is modelled using an empirical relationship between the excess potassium ion concentration in the extracellular space following SD and the vessel radius. We find that the CSF volumetric flow rate depends intricately on the length and width of the PVS, as well as the vessel radius and the angle of incidence of the SD wave. We derive analytical expressions for pressure and volumetric flow rates of CSF through the PVS for a given SD wave and quantify CSF flow variations when two SD waves collide. Our numerical approach is very general and could be extended in the future to obtain novel, quantitative insights into how CSF flow in the brain couples with slow waves, functional hyperemia, seizures, or externally applied neural stimulations. [ABSTRACT FROM AUTHOR]

This work aims to elucidate the dependence of the excited-state lifetime of adenine and adenosine on temperature. So far, it has been experimentally shown that while adenine's lifetime is unaffected by temperature, adenosine's lifetime strongly depends on it. However, the non-Arrhenius temperature dependence has posed a challenge in explaining this phenomenon. We used surface hopping to simulate the dynamics of adenine and adenosine in the gas phase at 0 and 400 K. The temperature effects were observed under the initial conditions via Wigner sampling with thermal corrections. Our results confirm that adenine's excited-state lifetime does not depend on temperature, while adenosine's lifetime does. Adenosine's dependency is due to intramolecular vibrational energy transfer from adenine to the ribose group. At 0 K, this transfer reduced the mean kinetic energy of adenine's moiety so much that internal conversion is inhibited, and the lifetime elongated by a factor of 2.3 compared to that at 400 K. The modeling also definitively ruled out the influence of viscosity, which was proposed as an alternative explanation previously. [ABSTRACT FROM AUTHOR]

This work applies theoretical and computational methods to investigate the relationship between phosphorescence lifetime and the electronic character of the lowest triplet state of aromatic carbonyls. A formal analysis of the spin-perturbed wave functions shows that phosphorescence is due to a direct spin–orbit coupling mechanism modulated by permanent dipoles when the T1 minimum is 3nπ*. If the minimum is a totally symmetric 3ππ*, phosphorescence is due to an indirect spin–orbit coupling mechanism involving transition dipole moments with other excited states. The magnitude difference between permanent and transition dipoles leads to a much faster 3nπ* phosphoresce than 3ππ*. These predictions were verified with phosphorescence lifetime simulations of benzaldehyde and its three derivatives in the gas phase employing a vertical approximation and the nuclear ensemble approaches. Both predict 3nπ* emission within a few tens of milliseconds. While the vertical approach indicates a 3ππ* emission within a few seconds, vibronic corrections bring this value down to about 200 ms. [ABSTRACT FROM AUTHOR]

In signal processing and image science, capturing the phase of measurements is often difficult. In such cases, one needs to reconstruct signal/image from intensity measurements, that is, perform phase retrieval. Like phase retrieval, norm retrieval restores the norm of a signal from its intensity measurements. In the last few decades, phase retrieval and norm retrieval have become active research areas. In this paper, we study phase retrieval sequences and norm retrieval sequences in the tensor product of Hilbert spaces. We explore various methods of construction of phase (norm) retrieval sequences in tensor product spaces by means of tensor product of vectors and tensor product of operators. [ABSTRACT FROM AUTHOR]

While theoretical estimates suggest that cavitation of water should occur when pressure falls much below −25 MPa at room temperature, in experiments, we commonly observe conversion to vapor at pressures of the order of 3 kPa. The commonly accepted explanation for this discrepancy is that water usually contains nanometer-sized cavitation nuclei. When the pressure decreases, these nuclei expand and become visible to the naked eye. However, the origin of these cavitation nuclei is not well understood. An earlier work in this field has mainly focused on the inception of nuclei which are purely composed of water vapor, whereas experimental data suggest that these nuclei are mainly composed of air. In this Letter, we develop a theoretical approach to study the inception of cavitation nuclei in water with uniformly dissolved air, using a diffuse interface approach. We derive equations which govern the transition of water with uniformly dissolved air to a critical state. Our results show that the dissolved air decreases the free energy barrier from the initial to the critical state, thereby aiding the formation of cavitation nuclei. This study opens up possibilities to explore cavitation inception in fluids containing dissolved gases. [ABSTRACT FROM AUTHOR]

Paradigms basically are a distinct set of concepts or thoughts patterns, including theories, research methods, postulates and standards for what constitute legitimate contributions to a field. Or, it can be also defined as a set of theories and assumptions that comprises a worldview, or developed framework that informs action. There are four paradigms observed so far in the field of agricultural extension in India. These paradigms were prevalent in the colonial times, and then again it reappeared in the 1970s when the Training and Visit system was established across Asia. These are Technology Transfer which was persuasive and paternalistic in nature, key features were delivering specific recommendations from research using to-down and persuasive methods to increase agricultural production. Related models and approaches were mostly conventional in nature. Then a shift was observed towards advisory work with persuasive and participatory mode of extension delivery system. Responding to specific farmer inquiries about particular problem, using problem solving or persuasive methods. Models and approaches introduced related to this paradigm are commodity-based system, market-oriented extension, agribusiness extension. Next shift was towards human resource development or non-formal education with educational and paternalistic views. Training farmers and rural people, and helping farmers to organize into self-help learning groups were the key feature of this paradigm by introducing farmer-field schools and university-based extension models. The latest shift was observed towards facilitation for empowerment with educational and participatory mode of delivery. Key features of this shift encourage facilitating horizontal communication, active/collaborative/social learning, co-construction of knowledge, collective action, empowerment processes among farmers and rural people, working with groups to help them address specific issues. Participatory extension, farming systems research and extension, farmer first related models and approaches were including participatory learning and action, participatory technology development, farmer-led extension, farmer-field schools, farmer networks, study circles, facilitation of local processes, local development, and agro-ecological extension. From discussion mentioned in the study, it can understand that each of the paradigms added new insights to the extension delivery system which was mainly related to rural development and then gradually evolved in to a robust system to facilitation for empowerment to bring a sustainable development process. [ABSTRACT FROM AUTHOR]

103 bacterial isolates obtained from 8 ethnomedicinal plants in Manipur, India were studied for antifungal and plant growth promoting (PGP) activities. Forty-six (46), out of 62 antifungal isolates, showed potent activities against R. solani. Since R. solani (RS), a sheath blight pathogen, threatens rice yields worldwide, the present study was aimed at discovering promising bioinoculants with anti-RS and PGP potential on rice. Twenty-nine (29) endophytic isolates exhibiting promising anti-RS and PGP activities were subjected to seed vigor assays on rice (var. Jatra) and 16 were found to enhance rice seedling vigour by 70% or more over the control. Four (4) strains, Streptomyces sp. (AcRz21), Alkalihalobacillus sp. (PtL11), Bacillus sp. (TgIb5), and Priestia sp. (TgIb12) with the highest vigor indices were studied for growth promotion of rice in field conditions under pathogen-challenged and pathogen-free conditions. These bioactive strains were able to significantly enhance root and shoot biomass and reduce lesion heights caused by R. solani. [ABSTRACT FROM AUTHOR]

Biofilm formation is an important and ubiquitous mode of growth among bacteria. Central to the evolutionary advantage of biofilm formation is cell-cell and cell-surface adhesion achieved by a variety of factors, some of which are diffusible compounds that may operate as classical public goods--factors that are costly to produce but may benefit other cells. An outstanding question is how diffusible matrix production, in general, can be stable over evolutionary timescales. In this work, using Vibrio cholerae as a model, we show that shared diffusible biofilm matrix proteins are indeed susceptible to cheater exploitation and that the evolutionary stability of producing these matrix components fundamentally depends on biofilm spatial structure, intrinsic sharing mechanisms of these components, and flow conditions in the environment. We further show that exploitation of diffusible adhesion proteins is localized within a well-defined spatial range around cell clusters that produce them. Based on this exploitation range and the spatial distribution of cell clusters, we constructed a model of costly diffusible matrix production and related these length scales to the relatedness coefficient in social evolution theory. Our results show that production of diffusible biofilm matrix components is evolutionarily stable under conditions consistent with natural biofilm habitats and host environments. We expect the mechanisms revealed in this study to be relevant to other secreted factors that operate as cooperative public goods in bacterial communities and the concept of exploitation range and the associated analysis tools to be generally applicable. [ABSTRACT FROM AUTHOR]

Context: Areca nut (AN) is a potent cytotoxic and genotoxic agent. Oxidative stress-induced by chewing of AN can cause DNA damage leading to nuclear anomalies such as micronuclei (MN) and also alters antioxidant defense mechanisms, leading to genomic instabilities and the development of oral cancer.Aims: The aim of this study is to study the correlation between the levels of glutathione reductase (GR) and superoxide dismutase (SOD) in exfoliated buccal mucosal cells and the genotoxicity levels (MN count) in chronic AN chewers.Materials and Methods: The present study was conducted with the approval of the Research Ethics Board in 60 individuals; 40 cases (Group I-20 raw AN chewers, Group II-20 dried areca with tobacco chewers), and 20 controls as Group III in the age group of 18-68 years who attended the outpatient department of our college. Estimation of SOD and GR and MN assessment was done using buccal exfoliated cells.Statistical Analysis Used: Statistical analysis was performed using the Student's t-test and one-way ANOVA.Results: Antioxidant levels were found to be significantly reduced in both Group I and Group II in comparison to the control group. Group II showed significantly reduced level of GR in comparison to Group I. The MN count was significantly increased in Group II in comparison to Group I. The MN counts showed an inverse correlation to the activities of the antioxidant enzymes. Greater activities of antioxidant enzymes correlated with decreased MN counts.Conclusions: Detection of MN in AN chewers with or without tobacco can be a useful biomarker for clinical screening procedures that may be used as a risk marker for oral cancer. It is important to increase the awareness programs to educate the public about the deleterious effects of AN chewing, emphasize on early intervention of AN chewing habit and thus prevent the development of oral cancer. [ABSTRACT FROM AUTHOR]

Recent experimental work revealed that the lifetime of the S3 state of protonated 7-azaindole is about ten times longer than that of protonated 6-azaindole. We simulated the nonradiative decay pathways of these molecules using trajectory surface hopping dynamics after photoexcitation into S3 to elucidate the reason for this difference. Both isomers mainly follow a common ππ* relaxation pathway involving multiple state crossings while coming down from S3 to S1 in the subpicosecond time scale. However, the simulations reveal that the excited-state topographies are such that while the 6-isomer can easily access the region of nonadiabatic transitions, the internal conversion of the 7-isomer is delayed by a pre-Dewar bond formation with a boat conformation. [ABSTRACT FROM AUTHOR]

Nonadiabatic dynamics simulations in the long timescale (much longer than 10 ps) are the next challenge in computational photochemistry. This paper delimits the scope of what we expect from methods to run such simulations: they should work in full nuclear dimensionality, be general enough to tackle any type of molecule and not require unrealistic computational resources. We examine the main methodological challenges we should venture to advance the field, including the computational costs of the electronic structure calculations, stability of the integration methods, accuracy of the nonadiabatic dynamics algorithms and software optimization. Based on simulations designed to shed light on each of these issues, we show how machine learning may be a crucial element for long time-scale dynamics, either as a surrogate for electronic structure calculations or aiding the parameterization of model Hamiltonians. We show that conventional methods for integrating classical equations should be adequate to extended simulations up to 1 ns and that surface hopping agrees semiquantitatively with wave packet propagation in the weak-coupling regime. We also describe our optimization of the Newton-X program to reduce computational overheads in data processing and storage. This article is part of the theme issue 'Chemistry without the Born–Oppenheimer approximation'. [ABSTRACT FROM AUTHOR]

The workability of beyond Born-Oppenheimer theory to construct diabatic potential energy surfaces (PESs) of a charge transfer atom-diatom collision process has been explored by performing scattering calculations to extract accurate integral cross sections (ICSs) and rate constants for comparison with most recent experimental quantities. We calculate non-adiabatic coupling terms among the lowest three singlet states of H3+ system (1¹A', 2¹A', and 3¹A') using MRCI level of calculation and solve the adiabatic-diabatic transformation equation to formulate the diabatic Hamiltonian matrix of the same process [S. Mukherjee et al., J. Chem. Phys. 141, 204306 (2014)] for the entire region of nuclear configuration space. The nonadiabatic effects in the D+ +H2 reaction has been studied by implementing the coupled 3D time-dependent wave packet formalism in hyperspherical coordinates [S. Adhikari and A. J. C. Varandas, Comput. Phys. Commun. 184, 270 (2013)] with zero and non-zero total angular momentum (J) on such newly constructed accurate (ab initio) diabatic PESs of H3+. We have depicted the convergence profiles of reaction probabilities for the reactive non-charge transfer, non-reactive charge transfer, and reactive charge transfer processes for different collisional energies with respect to the helicity (K) and total angular momentum (J) quantum numbers. Finally, total and state-to-state ICSs are calculated as a function of collision energy for the initial rovibrational state (v = 0, j = 0) of the H2 molecule, and consequently, those quantities are compared with previous theoretical and experimental results. [ABSTRACT FROM AUTHOR]

Dengue infection can result in simple dengue fever or life-threatening severe dengue. Early identification of severe patients is needed for proper disease management. Dengue infection was screened among 168 symptomatic patients by qRT-PCR, anti-dengue IgM, and IgG ELISA. Dengue patients were categorized according to WHO classification. Viral load and dengue serotypes were determined by qRT-PCR. Levels of acute-phase-proteins (SAP, SAA2; CRP and ApoA1), endothelial (Ang2, VEGF), coagulation (fibrinogen) markers were determined by sandwich ELISA/immunoturbidimetry/western-blotting. Hepatic (ALT, AST, ALP) and other blood biochemical parameters were studied by autoanalyzer and haematology cell counter. Statistical analysis and protein–protein-interaction network were performed by GraphPad-Prism and STRINGS database, respectively. Among 87 dengue patients, significantly higher levels of Ang2, VEGF, CRP, SAA2, ApoA1, AST, ALT, and AST/ALT ratio and low level of fibrinogen were detected in severe-dengue cases compared to dengue without warning-signs, with seven of them severely altered during febrile-phase. Higher fold-change of Ang2 and VEGF as well as decreased fibrinogen were observed among patients with haemorrhagic-manifestation, clinical-fluid accumulation and thrombocytopenia. Functional network analysis predicted Ang2, VEGF, and CRP to be functionally and physically connected and SAA2 and ApoA1 to be functioning together. Correlation analyses also validated this connectivity by a strong positive correlation between Ang2, VEGF, and CRP. PCA analysis followed by hierarchical clustering heatmap analysis segregated severe-dengue patients from the rest, with VEGF, Ang2, ApoA1, AST, and ALT clearly distinguishing the severe-dengue group. Thus, serum levels of VEGF, Ang2, ApoA1, AST, and ALT might act as potential biomarkers for predicting dengue severity during the early stage. Clinically applicable biomarker(s) for identification of severe-dengue cases are lacking. Therefore, exploring serum-proteomic analysis of dengue patients might be a powerful platform for discovery of novel, specific and more reliable biomarkers for severe dengue diagnosis and prognosis. This is the first comprehensive molecular analysis of serum biomarkers from eastern-Indian dengue patients with array of molecules which conclude that serum levels of VEGF, Ang2, ApoA1, AST and ALT may be useful as potential and reliable biomarkers for early identification of severe dengue cases. [ABSTRACT FROM AUTHOR]

Fusion frames are widely studied for their applications in recovering signals from large data. These are proved to be very useful in many areas, for example, wireless sensor networks. In this paper, we discuss a generalization of fusion frames, K-fusion frames. K-fusion frames provide decompositions of a Hilbert space into atomic subspaces with respect to a bounded linear operator. This article studies various kinds of properties of K-fusion frames. Several perturbation results on K-fusion frames are formulated and analyzed. [ABSTRACT FROM AUTHOR]

A thorough investigation has been performed for electronic structure, topological effect, and nuclear dynamics of NO2 molecule, where the adiabatic potential energy surfaces (PESs), conical intersections between the ground (X²A1) and the first excited state (A²B2), and the corresponding non-adiabatic coupling terms between those states are recalculated [Chem. Phys. 416, 11 (2013)] to achieve enough accuracy in dynamics. We employ beyond Born-Oppenheimer theory for these two state sub-Hilbert space to carry out adiabatic to diabatic transformation (ADT) to obtain the ADT angles and thereby, to construct single-valued, smooth, and continuous diabatic PESs. The analytic expressions for the adiabatic PESs and ADT angles are provided to represent a two-state three-mode diabatic Hamiltonian of NO2 for performing nuclear dynamics to calculate the photoelectron spectra of its anion. It appears that not only Jahn-Teller type coupling but also Renner-Teller interaction contributes significantly on the overall spectrum. The coupling between the electronic states (X²A1 and A²B2) of NO2 is essentially through the asymmetric stretching mode, where the functional form of such interaction is distinctly symmetric and non-linear. [ABSTRACT FROM AUTHOR]

We calculate the adiabatic Potential Energy Surfaces (PESs) and the Non-Adiabatic Coupling Terms (NACTs) for the three lowest singlet states of H+3 in hyperspherical coordinates as functions of hyperangles (θ and ɸ) for a grid of fixed values of hyperradius (1.5 ≤ ρ ≤ 20 bohrs) using the MRCI level of methodology employing ab initio quantum chemistry package (MOLPRO). The NACT between the ground and the first excited state translates along the seams on the θ - ɸ space, i.e., there are six Conical Intersections (CIs) at each θ (60° ≤ θ ≤ 90°) within the domain, 0 ≤ ɸ ≤ 2p. While transforming the adiabatic PESs to the diabatic ones, such surfaces show up six crossings along those seams. Our beyond Born-Oppenheimer approach could incorporate the effect of NACTs accurately and construct single-valued, continuous, smooth, and symmetric diabatic PESs. Since the location of CIs and the spatial amplitudes of NACTs are most prominent around ρ = 10 bohrs, generally only those results are depicted. [ABSTRACT FROM AUTHOR]

Dengue (DENV) and chikungunya (CHIKV) viral infections trigger high patient morbidity and mortality. Mono-/co-infection of these viruses activates innate immune response, triggering Toll-like receptor (TLR) pathways. The present study investigated the differential role of TLR3, 7 and 8 single-nucleotide polymorphisms (SNPs) between mono- and co-infected Eastern Indian patients. Interaction of TLR polymorphic variants with signal peptidase complex (SPC18) was explored which might affect immune signalling against DENV/CHIKV infections. Out of 550 febrile symptomatic patients, 128 DENV-CHIKV co-infected samples were genotyped for eight SNPs of TLR3 (rs3775290-chr4:186083063), TLR7 (rs179008-chrX:12885540, rs5741880-chrX:12869297, rs179010-chrX:12884766, rs3853839-chrX:12889539) and TLR8 (rs5744080-chrX:12919685, rs3764879-chrX:12906578, rs3764880-chrX:12906707) by PCR-RFLP along with 157 healthy individuals. Statistical analysis established genotypic association of TLR SNPs with DENV-CHIKV co-infection, and difference between mono- and co-infected patients and their role in determining high viral load (HVL) during competitive viral replication among co-infected patients. In silico protein-protein docking evaluated interactive effect of TLR variants with SPC18. The findings revealed patients with CC genotypes of TLR7 and 8 SNPs were significantly susceptible towards co-infection, whereas specific genotypes of TLR7 and 8 imparted protection against co-infection. Differential analysis between mono-/co-infected patients revealed distinct genotypic distribution of TLR3, 7 and 8 SNPs. Co-infected patients with TT-rs179010 exhibited DENV-HVL, whereas CHIKV-HVL was detected among patients with other genotypes. Molecular docking of TLR7-rs179008 Q variant and TLR8-rs3764880 V variant with SPC18 generated better free binding energy. This study underlined the importance of TLR7 and 8 SNPs towards mono-/co-infection of DENV/CHIKV, with certain genotypes associated with co-infection susceptibility. Moreover, it suggested a probable role of specific genotypes of TLR7 and 8 polymorphisms imparting high dengue/chikungunya viral load among co-infected patients. [ABSTRACT FROM AUTHOR]

Fast and reliable detection of patients with severe and heterogeneous illnesses is a major goal of precision medicine1,2. Patients with leukaemia can be identified using machine learning on the basis of their blood transcriptomes3. However, there is an increasing divide between what is technically possible and what is allowed, because of privacy legislation4,5. Here, to facilitate the integration of any medical data from any data owner worldwide without violating privacy laws, we introduce Swarm Learning—a decentralized machine-learning approach that unites edge computing, blockchain-based peer-to-peer networking and coordination while maintaining confidentiality without the need for a central coordinator, thereby going beyond federated learning. To illustrate the feasibility of using Swarm Learning to develop disease classifiers using distributed data, we chose four use cases of heterogeneous diseases (COVID-19, tuberculosis, leukaemia and lung pathologies). With more than 16,400 blood transcriptomes derived from 127 clinical studies with non-uniform distributions of cases and controls and substantial study biases, as well as more than 95,000 chest X-ray images, we show that Swarm Learning classifiers outperform those developed at individual sites. In addition, Swarm Learning completely fulfils local confidentiality regulations by design. We believe that this approach will notably accelerate the introduction of precision medicine.Swarm Learning is a decentralized machine learning approach that outperforms classifiers developed at individual sites for COVID-19 and other diseases while preserving confidentiality and privacy. [ABSTRACT FROM AUTHOR]

In this article, we review nonadiabatic molecular dynamics (NAMD) methods for modeling spin-crossover transitions. First, we discuss different representations of electronic states employed in the grid-based and direct NAMD simulations. The nature of interstate couplings in different representations is highlighted, with the main focus on nonadiabatic and spin-orbit couplings. Second, we describe three NAMD methods that have been used to simulate spin-crossover dynamics, including trajectory surface hopping, ab initio multiple spawning, and multiconfiguration time-dependent Hartree. Some aspects of employing different electronic structure methods to obtain information about potential energy surfaces and interstate couplings for NAMD simulations are also discussed. Third, representative applications of NAMD to spin crossovers in molecular systems of different sizes and complexities are highlighted. Finally, we pose several fundamental questions related to spin-dependent processes. These questions should be possible to address with future methodological developments in NAMD. [ABSTRACT FROM AUTHOR]

Cavitation of a pure fluid continues to be a challenging problem in fluid dynamics. However, most cavitating fluids contain small amounts of non-condensable gases that can change the dynamics of the process significantly. While the effect of non-condensable gases on the surface and bulk properties of the fluid has been studied in detail, its impact on liquid–vapor mass transfer has remained elusive. Here, we provide mechanistic insight into this process using theory and simulations. Our results point to a dual role of non-condensable gases on liquid–vapor mass transfer. While the presence of non-condensable gases always reduces hydrodynamic cavitation, it also leads to a mass transfer mechanism that we call mixing cavitation. We show that mixing cavitation may increase or reduce mass transfer under different physical conditions and can dominate hydrodynamic cavitation. This study opens possibilities to better understand cavitation inception. [ABSTRACT FROM AUTHOR]

Dengue virus (DENV) infection is a major public health concern in India ranging from simple febrile illness to severe outcome. This study aimed to investigate association of serum CRP level and CRP gene polymorphisms towards development of dengue disease susceptibility and severity among eastern Indian patients. Blood was collected from 348 symptomatic patients. Sera was subjected to serological diagnosis for the presence of anti-dengue IgM, anti-dengue IgG antibodies and dengue NS1 antigen by ELISA. Viral RNA was extracted and the presence of DENV genome, viral load, serotypes was determined by qRT-PCR. CRP level and polymorphisms were determined by immunoturbidimetry and polymerase chain reaction–restriction fragment length polymorphism, respectively. Statistical analysis was performed by GraphPad-Prism. Among 206 dengue patients, CRP level increased significantly among patients within acute phase, and patients with qRT-PCR/NS1 antigen positivity, high viral load (HVL), secondary infection, and DENV4 and DENV2 infections. rs3091244, TT genotype positively associated with dengue susceptibility (p = 0.03). CT genotype of rs3093059 and TT genotype of rs3091244 were found to correlate with elevated CRP level and development of WHO-defined warning signs. TT genotype of rs3091244 was more prevalent among HVL patients. Thus, these CRP polymorphic variants and CRP concentration might act as potential prognostic biomarkers for predicting disease severity among acute-stage dengue patients. [ABSTRACT FROM AUTHOR]

This paper introduces the concept of atomic subspaces with respect to a bounded linear operator. Atomic subspaces generalize fusion frames and this generalization leads to the notion of K-fusion frames. Characterizations of K-fusion frames are discussed. Various properties of K-fusion frames, for example, direct sum, intersection, are studied. [ABSTRACT FROM AUTHOR]

In distributed signal processing frames play significant role as redundant building blocks. Bemrose et al. were motivated from this concept, as a result they introduced weaving frames in Hilbert space. Weaving frames have useful applications in sensor networks, likewise weaving K-frames have been proved to be useful during signal reconstructions from the range of a bounded linear operator K. This article focuses on study, characterization of weaving K-frames in different spaces. Paley-Wiener type perturbations and conditions on erasure of frame components have been assembled to scrutinize woven-ness of K-frames. [ABSTRACT FROM AUTHOR]

We perform four-dimensional (4Dx2D) as well as six-dimensional (6D) quantum dynamics on a parametrically time- and temperature-dependent effective Hamiltonian for D2(v, j)-Cu(111) system, where such effective potential has been derived through a mean-field approach between molecular degrees of freedom and surface modes with Bose-Einstein probability factor for their initial state distribution. We present the convergence of the theoretically calculated sticking probabilities employing 4Dx2D quantum dynamics with increasing number of surface atoms as well as layers for rigid surface and the surface at a particular temperature, where the temperature-dependent sticking probabilities appear exclusively dictated by those surface modes directed along the Z-axis. The sticking and state-to-state transition probabilities obtained from 6D quantum dynamics are shown as a function of initial kinetic energy of the diatom at different surface temperature. Theoretically calculated sticking probabilities display the similar trend with the experimentally measured one. [ABSTRACT FROM AUTHOR]

This document is a correction notice for an article titled "Quantifying the relationship between spreading depolarization and perivascular cerebrospinal fluid flow" published in Scientific Reports. The correction addresses an error in Reference 8 of the original article, providing the correct reference information. The correction was made by Saikat Mukherjee, Mahsa Mirzaee, and Jeffrey Tithof. [Extracted from the article]

The development of organic photoluminescent materials, which show promising roles as catalysts, sensors, organic light‐emitting diodes, logic gates, etc., is a major demand and challenge for the global scientific community. In this context, a photoclick polymerization method is adopted for the growth of a unique photoluminescent three‐dimensional (3D) polymer film, E, as a model system that shows emission tunability over the range 350–650 nm against the excitation range 295–425 nm. The DFT analysis of energy calculations and π‐stacking supports the spectroscopic observations for the material exhibiting a broad range of emission owing to newly formed chromophoric units within the film. Full polarization spectroscopic Mueller matrix studies were employed to extract and quantify the molecular orientational order of both the ground (excitation) and excited (emission) state anisotropies through a set of newly defined parameters, namely the fluorescence diattenuation and fluorescence polarizance. The information contained in the recorded fluorescence Mueller matrix of the organic polymer material provided a useful way to control the spectral intensity of emission by using pre‐ and post‐selection of polarization states. The observation was based on the assumption that the longer lifetime of the excited dipolar orientation is attributed to the compactness of the film. [ABSTRACT FROM AUTHOR]

Despite the importance of phase-transforming, multicomponent fluids in medical diagnostics, atmospheric flows, or supercavitating vehicles, our understanding of their flow and mixing dynamics is very limited. Here, we investigate two-component flows, where one of the components is an incondensable gas and the other one is a fluid that undergoes liquid-vapor phase transformations accompanied by changes in its miscibility with the gas. We derived a continuum model from a Gibbs free energy that includes gradients of the fluid density and gas concentration, leading to a generalization of the classical equations of multiphase flow hydrodynamics. High-fidelity numerical simulations of the model show a very complex interplay between flow, mixing, and phase transformations. The model predicts quantitatively the saturation vapor pressure of water for a given mixture of air and water vapor at different temperatures. When applied to the problem of collapse of cavitation bubbles, the model allows us to study the role of gas dissolved in the liquid phase in the dynamics of the collapsing bubble. Our findings on the collapse of multicomponent bubbles have a strong bearing on the multiple applications of cavitation bubbles. The proposed model opens entirely different ways to study phase-transforming multicomponent fluids. [ABSTRACT FROM AUTHOR]

Feathers account for 5–7% of the total weight of chicken have become one of the major pollutants due to their recalcitrant nature. Feather which is constituted of 90% keratin can be a good source of peptides, amino acids, and minerals for use as organic fertilizer. Traditional feather degradation methods consume large amount of energy and reduces the overall quality of the proteins. However, degradation of keratin by keratinolytic bacteria may represent as an alternative for the development of cheap, cost effective, eco‐friendly, and easily available nitrogen (N) and minerals rich source as potential organic fertilizers. Keratinase enzymes from bacteria are serine‐type proteases showing optimal activity at pH 6 to 9 and 30 to 50 °C. Mechanism of degradation includes, sulfitolysis, proteolysis, followed by deamination. Keratinolytic bacteria showing antagonism against important plant pathogens may act as biocontrol agent. Feather hydrolyzate can also be employed as nitrogenous fertilizers for plant growth. Tryptophan release from the feather degradation can act as precursor for plant phytohormone, indole‐3‐acetic acid (IAA). Solubilization of inorganic phosphate (P) by keratinolytic bacteria may further elevate the growth of plant. Application of hydrolyzate increases the water holding capacity, N, carbon (C) and mineral content of the soil. It elevates protein, amino acids, and chlorophyll content of plant. Feather hydrolyzate enhances seed germination and growth of plant. Soil application further increases the population of beneficial bacteria. The use of keratinolytic bacteria having antagonistic and plant growth promoting activities, and feather hydrolyzate can emerge as sustainable and alternative tools to promote and improve organic farming, agro‐ecosystem, environment, human health, and soil biological activities. [ABSTRACT FROM AUTHOR]

Copulas are a tool for constructing multivariate distributions and formalizing the dependence structure between random variables. From copula literature review, there are a few asymmetric copulas available so far while data collected from the real world often exhibit asymmetric nature. This necessitates developing asymmetric copulas. In this study, we discuss a method to construct a new class of bivariate asymmetric copulas based on products of symmetric (sometimes asymmetric) copulas with powered arguments in order to determine if the proposed construction can offer an added value for modeling asymmetric bivariate data. With these newly constructed copulas, we investigate dependence properties and measure of association between random variables. In addition, the test of symmetry of data and the estimation of hyper-parameters by the maximum likelihood method are discussed. With two real example such as car rental data and economic indicators data, we perform the goodness-of-fit test of our proposed asymmetric copulas. For these data, some of the proposed models turned out to be successful whereas the existing copulas were mostly unsuccessful. The method of presented here can be useful in fields such as finance, climate and social science. [ABSTRACT FROM AUTHOR]

In order to explore spectroscopic properties of a floppy molecule, it is necessary to compute accurate diabatic potential energy surfaces (PESs) around the Franck–Condon region of nuclear configuration space. In such cases, it is desirable to include the non-adiabatic coupling terms (NACTs) through Jahn–Teller (JT) and pseudo Jahn–Teller (PJT) effects as well as other accidental conical intersections (CIs) prevailing among the electronic states of the molecule. In this work, we investigate NACTs among the five lowest doublet electronic states of NO3radical [and 22B2)], in which all those effects (JT, PJT and CIs) have prominent contributions. The study is carried out in terms of normal modes (Qis) of NO3and the CIs (JT and accidental) are located in a plane of nuclear configuration space of two such coordinates (QiandQj). We have calculatedab initioadiabatic PESs and NACTs of those five states of NO3at the MRCI level as functions of pairwiseQis. Further, to explore the nature of a given CI in terms of normal coordinates contributing to NACTs within a particular planeQi-Qj, we have performed CP-MCSCF study computing analytic NACTs and characterised their contributions along variousQks. [ABSTRACT FROM PUBLISHER]

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This article continues a previous study (Int. J. Quantum Chem.114, 1645 (2014)) in which is presented a theory that discusses the possibility to induce a novel field – to be called molecular field – via the interaction of an external electro-magnetic (EM) field and a molecular system. Assuming the molecular system is made up of two coupled adiabatic states the theory leads from three time-space curl equations and one time-space divergence equation to a set of decoupled wave equations usually encountered for fields. In the present study, wave equations are derived for an external field having two features: (1) the field intensity is relativelyhigh enough; (2) the duration of the interaction isshort enough. For this situation, the study reveals that the just mentioned interaction creates two fields that coexist within a molecule: one is just a scalar EM field essentially identical to the external EM field and the other, a vectorial field, produced by the non-adiabatic coupling terms. In addition, we mention that the wave velocities related to these two fields are identical to the wave velocity, c, of the external EM field. [ABSTRACT FROM PUBLISHER]