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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]

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 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]

Norm retrieval was introduced for Hilbert space frames for the first time by Bahmanpour et. al. in the year 2015. In order for a subspace as well as its orthogonal complement to do norm retrieval, it was proved by Bahmanpour et. al. that norm retrieval is a necessary requirement. Basically, norm retrieval refers to the process of reconstructing the signal's norm from the intensity measurements. We give a few characterizations for norm retrieval by vectors and subspaces under the action of bounded linear operators. [ABSTRACT FROM AUTHOR]

Norm retrieval was introduced for Hilbert space frames for the first time by Bahmanpour et. al. in the year 2015. In order for a subspace as well as its orthogonal complement to do norm retrieval, it was proved by Bahmanpour et. al. that norm retrieval is a necessary requirement. Basically, norm retrieval refers to the process of reconstructing the signal's norm from the intensity measurements. We give a few characterizations for norm retrieval by vectors and subspaces under the action of bounded linear operators. [ABSTRACT FROM AUTHOR]

Th9, a new subgroup of CD4+T cells is characterized by its specific cytokine IL-9, is a critical factor in allergic diseases, cancers and parasitic infections. This study aimed to explore the potential roles of Th9 cells in the immunopathogenesis of ECM. In splenocytes sourced from uninfected, Pb A and Py infected mice, Th9 cells were characterised by flow cytometry, cell sorting and qPCR. Enhancement of CD4+IL-9+ (Th9) cells were observed in both the infections, which corroborated with increased expression of the differentiating transcription factors. Moreover, crucial cytokine receptors (IL-4R, TGF-βR, IL-6R) as well as chemokine receptors (CCR3, CCR6 and CCR7) and activation marker (CD96), demonstrated elevation upon PbA infection in splenic Th9 cells. Furthermore, Neutralization of IL-9 along with IL-6 enhanced host survivability, reduced mean neurological score of ECM. However, anti- IL-9 treatment also down regulated frequency of Th17 cells, and its transcription factors pSTAT3, RORγT along with depleted Il-1β and Il-6 expression. In sum, understanding how IL-9 producing CD4+ T-cells can alter Th17/Treg ratio and by that modulate host's immune response, could pave the way for developing immunomodulatory interventions against cerebral malaria. [Display omitted] • Increased frequency of CD4+IL9+ cells (Th9) in peripheral circulation and spleen upon Pb A and P.yoelii infection. • Elevated expression of CD96 and IL-6R observed on splenic Th9 cells during Pb A infection. • Neutralization of IL-9 increased survivability and decrease disease severity during experimental cerebral malaria (ECM). • Anti-IL-9 treatment modulated Th17/Treg mediated immune balance and dampened aggressive pro-inflammatory immune response. [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]

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]

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 consider Bazykin's model to address harvesting induced stability exchanges through bifurcation analysis. We examine the existence of hydra effects and analyze the stock pattern under predator harvesting. Prey harvesting cannot produce hydra effects in our model, whereas predator harvesting may cause multiple hydra effects. Our study reveals that type II response function and mutual interference among predators jointly induce multiple hydra effects and bistability. Bifurcations such as single Hopf-bifurcation , multiple Hopf-bifurcations and multiple saddle–node bifurcations appear for increasing harvesting rate on the predators. However, over-exploitation of the predators cannot generate any such bifurcation in our study. In simulations, the maximum sustainable yield (MSY) exists at a globally stable state. When predator is culled under increasing effort, basin of attraction of the equilibrium corresponding to the higher predator stock gets expanded, which alternatively is in favor of stock benefit for predators. The ecological theory developed in this study might be useful to understand conservation policy and fishery management. • Detailed bifurcation analysis under predator harvesting in Bazykin's model is uncovered. • Nonexistence of prey hydra effect at stable state is established. • Multiple predator hydra effects at stable steady states are detected. • Holling type II response function and crowding effect among predators jointly promote bistability phenomenon. • Bifurcations are not experienced when the predators are over-harvested. [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]

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]

Dengue infection has been one of the major public health concerns in India causing simple dengue fever (DF) to severe dengue infection. In the present study, contribution of TLR3, 7 and 8 polymorphisms towards dengue disease susceptibility and severity among Eastern Indian patients was analysed. Genomic DNA was extracted from blood of 201 dengue infected patients and 157 healthy individuals, followed by genotyping of eight polymorphisms of TLR3 (rs3775290), TLR7 (rs5741880, rs3853839, rs179008 and rs179010) and TLR8 (rs3764879, rs3764880 and rs5744080) genes by polymerase chain reaction-restriction fragment length polymorphism (PCR-RFLP). Functional analyses of the polymorphisms were predicted. Genotypic association of polymorphisms, alone and in combination, with dengue disease susceptibility and development of WHO-defined warning signs among patients was calculated by using SPSS software. TLR7-rs179008 & TLR8-rs3764880 were implicated to be non-synonymous polymorphisms. Specific genotypes of majority of the analysed TLR polymorphisms exhibited significant positive association with disease susceptibility. CC/C and AA/A of TLR7-rs179008 (p < 0.0001) and TLR8-rs3764880 (p < 0.00001) respectively were significantly associated with development of warning signs among dengue infected patients. Particular genotypic combinations of rs3853839-rs5744080 and rs179008-rs3764880 increased the risk of dengue infectivity, whereas, presence of last combination was more prevalent among dengue patients with warning signs. Thus these polymorphic variants of TLR3, 7 and 8 might act as potential prognostic biomarkers for predicting disease severity among dengue virus infected patients. [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]

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]

Graphical abstract Abstract A five-state multimode non-adiabatic dynamics has been performed on NO 3 by constructing accurate diabatic potential energy surfaces (PESs) in vibronically coupled manifold using beyond Born-Oppenheimer (BBO) theory. In this article, we have considered the photodetachment of NO 3 - to the doublet states ( X ∼ 2 A 2 ′ , A ∼ 2 E ″ and B ∼ 2 E ′ ) of NO 3 and determined the vibronic couplings and conical intersections of the latter. Using ab initio calculated adiabatic PESs and Non-adiabatic Coupling Terms, we have carried out adiabatic-to-diabatic transformation (ADT) in five-state sub-Hilbert space to obtain ADT angles and thereby, constructed single-valued, smooth, symmetric and continuous diabatic PESs. The explicit analytic expressions for diabatic PESs and coupling elements are provided. Subsequently, we have performed nuclear dynamics starting from the electronic ground state of NO 3 - to simulate photodetachment spectra. The overall spectral profiles for 2 A 2 ′ and 2 E ″ states show reasonably good agreement with experimental results and that of 2 E ′ state with other theoretical calculations. [ABSTRACT FROM AUTHOR]

[Display omitted] • sgp130Fc mediated Trans IL-6 signaling inhibition reduce M1 macrophage during ECM. • Administration of sgp130Fc reduce activation of dendritic cells during ECM. • Th-17 mediated immune response during ECM is trans IL-6 signaling dependent. • Sgp130Fc administration hampers MDSC expansion and Th-17 inducing ability of MDSCs. Regulatory effect of IL-6 on various immune cells plays a crucial role during experimental cerebral malaria pathogenesis. IL-6 neutralization can restore distorted ratios of myeloid dendritic cells and plasmacytoid dendritic cells as well as the balance between Th-17 and T-regulatory cells. IL-6 can also influence immune cells through classical and trans IL-6 signalling pathways. As trans IL-6 signalling is reportedly involved during malaria pathogenesis, we focused on studying the effects of trans IL-6 signalling blockade on various immune cell populations and how they regulate ECM progression. Results show that administration of sgp130Fc recombinant chimera protein lowers the parasitemia, increases the survivability of Plasmodium berghei ANKA infected mice, and restores the distorted ratios of M1/M2 macrophage, mDC/pDC, and Th-17/Treg. IL-6 trans signalling blockade has been found to affect both expansion of myeloid derived suppressor cells (MDSCs) and expression of inflammatory markers on them during Plasmodium berghei ANKA infection indicating that trans IL-6 signalling might regulate various immune cells and their function during ECM. In this work for the first time, we delineate the effect of sgp130Fc administration on influencing the immunological changes within the host secondary lymphoid organ during ECM induced by Plasmodium berghei ANKA infection. [ABSTRACT FROM AUTHOR]

Despite significant advancement in the field of cavitation, the inception of vapor bubbles from pure liquid is still not well understood. In this paper, we propose a numerical algorithm to solve the Navier–Stokes–Korteweg equations, which are phase-field equations that govern the dynamics of multiphase compressible flows. These equations can predict cavitation inception without phenomenological assumptions about mass transfer. We present a modification to the bulk free energy of the fluid that can help us simulate cavitation at much larger length scales than previously possible. We propose a numerical scheme based on a Taylor–Galerkin discretization, a residual-based discontinuity capturing operator and a spatial filtering scheme. Our numerical method can be used for high speed flows with large pressure gradients, which are distinctive features of flows where we observe cavitation inception. We present numerical examples that show the accuracy, stability and robustness of our scheme. Finally, we use the proposed numerical scheme to study benchmark problems in the field of cavitation inception such as flow past a wedge and flow past a bluff body. The proposed numerical scheme opens opportunities to understand different aspects of cavitation in general and inception in particular, in much more detail. [ABSTRACT FROM AUTHOR]

A phase change heat transfer from liquid to gas is studied in nanoscopic framework using molecular dynamics. Water on structured Si substrate is observed from molecular viewpoint after employing heat flux at a constant rate. Initially, we observe that water settles down on the substrate occupying the free space within the notch to obtain its static shape maintaining intramolecular configuration based on attractive and repulsive forces in neighboring hydroxyl bonds. Upon applying heat flux, we observe that the molecular vibration increases which repels neighbors to make the packing loose. Molecular dilution initiated at the notch and then proceeds to the rest domain. Progressive loosening of the molecules leads to the formation of vapor bubbles which increase in size with time. The rate of growth of this bubble is studied as a function of surface geometry parameters such as notch height, notch width, notch type, and notch spacing. Present simulations enrich the knowledge of surface characteristics on boiling heat transfer from fundamental principle in the molecular domain. [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]

Graphene carboxylic acid based polynorbornene nanocomposites were fabricated following simple synthetic protocol with different graphene loading. Polynorbornene ( PNDA ) was functionalized with hexamethylene diamine modified graphene carboxylic acid ( HXNG ) to form new hybrids: PNDHXNG1-3 . Formation of monomer ( NDA ) and PNDA were confirmed by standard analytical techniques. Covalent attachment between PNDA and HXNG was confirmed by IR, Raman and PXRD. Hybrids exhibited excellent solubility in DCM:MeOH (2:1). Increased thermal stability and enhanced value of T g of the hybrids, as compared to PNDA was evidenced from TGA, DTG, DTA and DMTA analysis. 69% increment in storage modulus was achieved in case of PNDHXNG3 . Almost 97%, 73% and 181% increment were observed in yield stress, stress at break and Young's modulus respectively in case of PNDHXNG3 . Improved thermal and mechanical properties were observed with increasing HXNG loading in PNDHXNG1-3 . Morphological studies revealed excellent miscibility between HXNG and PNDA in PNDHXNG s owing to improved thermal and mechanical properties. [ABSTRACT FROM AUTHOR]

Dengue viral (DENV) infection is most prevalent arboviral infection in India resulting in wide-range of symptomatic manifestation from simple (DF) to severe dengue (SD). DENV is internalized by dendritic cell receptor, DC-SIGN, which in turn activates inflammatory cytokines: NFκβ, IL-10 as adaptive immune response. Present study focused on role of DC-SIGN polymorphisms and these cytokines in SD development among eastern Indian patients. DC-SIGN polymorphisms (rs735239, rs4804803, rs2287886) and NFκβ, IL-10 concentrations were analysed among 179 dengue patients and 123 healthy individuals by PCR-RFLP and sandwich ELISA, respectively. DENV copies/ml and serotype in patient-sera were measured by quantitative and qualitative real time PCR, respectively. Statistical and haplotype analysis were performed by GraphPad-Prism and SNPStat, respectively. Prevalence of DENV serotypes among infected patients: DENV2>DENV4>DENV3>DENV1; those with DENV3 infection reported significantly increased IL-10 level. NFκβ and IL-10 concentrations were significantly elevated among SD patients. ROC curve analysis predicted cut-off values of NFκβ>13.46 ng/ml and IL-10 > 490.5 pg/ml to detect SD among infected patients with a good sensitivity and specificity. Patients with rs735239-GG, rs2287886-GG genotypes and GGG, GAG haplotypes were significantly associated with SD development, whereas, those with rs4804803-AG exhibited high DENVcopies/ml. Patients with these haplotypes also demonstrated increased NFκβ and IL-10. This study emphasised importance of DC-SIGN GGG and GAG haplotypes, NFκβ and IL-10 concentrations in WHO-defined severe dengue development among infected patients. • Significant increase of NFκβ and IL-10 concentrations among severe dengue patients. • Patients with rs735239-GG, rs2287886-GG, GGG, GAG haplotypes related with severity. • Patients with rs4804803-AG exhibited high DENVcopies/ml. • Patients with DC-SIGN GGG, GAG haplotypes revealed increased NFκβ & IL-10 levels. [ABSTRACT FROM AUTHOR]

Polymer-based nanosystems have been extensively explored either as therapeutic agents or bioimaging probes in the cancer diagnosis. However, very few systems are successful in combining both therapy and imaging. Herein, a new class of norbornene based copolymer, Nor-Dox-Cob-Btn is proposed as potential theranostics agent for tumor diagonosis. The copolymer (Nor-Dox-Cob-Btn) with doxorubicin, cobalt carbonyl complex, and biotin as pendent functionalized group is synthesized, using ring opening metathesis polymerization (ROMP). The cell viability, drug release, NMR relaxation, NMR 1-D image and Epi fluorescence microscopy studies on Nor-Dox-Cob-Btn nanocarrier are thoroughly studied. The effect of nanocarrier on transverse relaxation (T2) of water molecule and NMR 1-D image suggest that the nanocarrier has the potential application in magnetic resonance imaging agent. The T2-weighted MRI agent, along with biotin receptor assisted pH responsive doxorubicin release from Nor-Dox-Cob-Btn, prompts us to envision this newly developed polymer for future application in theranostics. [ABSTRACT FROM AUTHOR]

[Display omitted] • Myeloid derived suppressor cells (MDSCs) expand in spleen & bone marrow during ECM. • MDSCs show increased expression of inflammatory markers during ECM. • MDSC depletion increases survival by reducing Th-17 to optimal levels. • Expansion and inflammatory changes of splenic MDSCs during ECM depends on IL-6. Myeloid derived suppressor cells (MDSCs) are a group of heterogeneous cell populations that can suppress T cell responses. Various aspects of MDSCs in regulating immune responses in several cancer and infectious diseases have been reported till date. But the role and regulation of MDSCs have not been systematically studied in the context of malaria. This study depicts the phenotypic and functional characteristics of splenic MDSCs and how they regulate Th-17 mediated immune response during Experimental Cerebral Malaria (ECM). Flow cytometric analysis reveals that MDSCs in the spleen and bone marrow expand at 8 dpi during ECM. Among subtypes of MDSCs, PMN-MDSCs show significant expansion in the spleen but M-MDSCs remain unaltered. Functional analysis of sorted MDSCs from spleens of Plasmodium berghei ANKA (PbA) infected mice shows suppressive nature of these cells and high production of Nitric oxide (NO). Besides, MDSCs were also found to express various inflammatory markers during ECM suggesting the M1 type phenotype of these cells. In-vivo depletion of MDSCs by the use of Anti Gr-1 increases mice survival but doesn't significantly alter the parasitemia. Previously, it has been reported that Treg/Th-17 balance in the spleen is skewed towards Th-17 during ECM. Depletion of MDSCs was found to regulate Th-17 percentages to homeostatic levels and subvert various inflammatory changes in the spleen. Among different factors, IL-6 was found to play an important role in the expansion of MDSCs and expression of inflammatory markers on MDSCs in a STAT3-dependent manner. These findings provide a unique insight into the role of IL-6 in the expansion of the MDSC population which causes inflammatory changes and increased Th-17 responses during ECM. [ABSTRACT FROM AUTHOR]

We calculate the adiabatic potential energy surfaces (PESs) and the non-adiabatic coupling terms (NACTs) for the excited electronic states of K 3 cluster by MRCI approach using MOLPRO. The NACTs are adapted with molecular symmetry to assign appropriate IREPs so that the elements of the Hamiltonian matrix are totally symmetric. We incorporate those NACTs into three-state adiabatic-to-diabatic transformation (ADT) equations to obtain ADT angles for constructing continuous, single-valued, smooth and symmetric diabatic Hamiltonian matrix, where its elements are fitted with analytic functions. Finally, we demonstrate that the dressed diabatic and adiabatic-via-dressed diabatic PECs show prominent topological effect over dressed adiabatic curves. [ABSTRACT FROM AUTHOR]

Abstract: We explore both the general symmetry-allowed accidental (SAA) conical intersections (CIs) and Renner–Teller (RT) interactions prevailed between the ground ( ) and first excited ( ) electronic states of in the configuration space of normal mode coordinates. Global ab initio potential-energy surfaces and Non Adiabatic Coupling Term (NACT) between those states are reported. For each of the three pairs of normal mode ( ), calculated NACT show singularity at different positions, which are used to calculate Adiabatic-to-Diabatic Transformation (ADT) angles and thereby, the diagonal elements of ADT matrix display (i) sign change for odd number of SAA CI (s) and (ii) no sign change for even number of SAA CIs as well as Renner–Teller interactions. Similar to Jahn–Teller CI, the existence of SAA CIs are, further, confirmed by Longuet-Higgins’ phase change. [Copyright &y& Elsevier]

Many maternally inherited and incurable neuromyopathies are caused by mutations in mitochondrial (mt) transfer RNA (tRNA) genes. Kinetoplastid protozoa, including Leishmania, have evolved specialized systems for importing nucleus-encoded tRNAs into mitochondria. We found that the Leishmania RNA import complex (RIC) could enter human cells by a caveolin-1-dependent pathway, where it induced import of endogenous cytosolic tRNAs, including tRNALys, and restored mitochondrial function in a cybrid harboring a mutant mt tRNALys (MT-TK) gene. The use of protein complexes to modulate mitochondrial function may help in the management of such genetic disorders. [ABSTRACT FROM AUTHOR]

The incidence of allergic diseases has been rising over the past decades, and this troubling trend coincides with environmental changes such as shifts in diet and increased antibiotic use, both of which can impact our immune system. Allergic reactions occur when the immune system overreacts to normally harmless substances, and it is known that regulatory T cells (Tregs) play a major role in immune system suppression and the generation of tolerance. However, new research suggests that Tregs can malfunction in environments that promote allergies. This review delves into Treg function, and how environmental factors can influence their ability to maintain immune homeostasis. Specifically, we explore the origins of Treg cells, as well as the mechanisms used for suppression of inflammation and tissue healing, with a concentration on food allergies, atopic dermatitis and asthma. Understanding Treg function in the context of a changing environment is crucial for developing new strategies to prevent and treat allergies. [ABSTRACT FROM AUTHOR]

• In this article, we have developed a new strategy to synthesize an organo-magnetic 3D crosslinked polymer material showing ferromagnetism. • Such material can be used to develop microelectronic devices, solid-state sensors, and a reaction catalyst. • Even such system can be used for the mineralization of industrial toxicants. • Moreover, oxides of cobalt (Co x O y) as the source for P-type semiconductors can play a significant role in the degradation of organic waste contaminants [40–41]. • Such 3D crosslinked polymer model can be molded into magneto rheological materials with scope for application in medical science as well as in seismology [42]. • Their utilization in the field of automobiles can be thought on the prospect of the future. We introduce a new strategy to grow a photo clicked norbornene based well dispersed organo-magnetic three dimensional (3D) crosslinked polymer PNOR-MAG. The magnetic monomer NOR-Co provides the opportunity towards the growth of dispersed Co x O Y magnetic units within PNOR-MAG. The material is investigated thoroughly using standard analytical techniques. The measured magnetic properties of PNOR-MAG reveal a change from diamagnetic to the ferromagnetic property upon annealing. Such water-resistive stable magnetic polymer has scope for its utilization as microelectronic devices related to data storage, act as solid-state sensors as well as a reaction catalyst. As magneto-rheological materials, such polymer can provide new scope for applications related to medical science as well as in seismology as a magnetic damper for resisting shock. [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]

Splenomegaly, a major symptom in Plasmodium infection, is extensively studied for its immunopathological role in mice malaria model infected with Plasmodium berghei ANKA. The status of autophagic regulation in hosts in malaria pathogenesis remains unreported till date. This study demonstrated the autophagy, proteasomal degradation and NRF2-KEAP1 antioxidant pathway status in the host during Plasmodium infection taking murine spleen as our organ of interest. Initial staining and autophagic gene expression indicate a possibility of autophagic pathway activation. Although the conversion of LC3A to LC3B and lysosome-autophagosome fusion increases, the final degradation step remains incomplete. Resultant upregulation of p62 and its altered phosphorylated status enhances its binding to keap1 causing NRF2 translocation to the nucleus. NRF2 act as transcription factor upregulating p62 level itself leading to an autoinduction loop of p62 expression. Interestingly, enhancement of P62 interaction with proteasome subunit RPT1 indicates a possible role in transporting ubiquitinated cargo to proteasome complex. Ubiquitination level increased with subsequent upregulation of all three modes of proteasomal degradation i.e trypsin-like, caspase-like and especially chymotrypsin-like. Sqstm1/p62 plays a critical central role in regulating autophagy, proteasomal degradation, and NRF2-KEAP1 pathway. The incomplete autophagic flux in the final step may be a key therapeutic target, as autophagic degradation and subsequent pathogenic peptide presentation is of utmost necessity for downstream immune response. Image 1 • Murine malarial pathogenesis activates autophagic flux in splenocytes, which terminates prematurely in the final step of degradation. • Sqstm1/p62 plays critical role in balancing three major cellular mechanisms: Autophagy, proteasomal degradation and nrf2-keap1 pathway during the infection by interacting one of the key players: lc3b, rpt1 and keap1 respectively of each pathway. • Proteasomal degradation especially chymotrypsin mediated degradation enhances considerably in splenocytes post infection. [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]

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]

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]

This article addresses various properties and different methods of estimation of the unknown Transmuted Rayleigh (TR) distribution parameters from a frequentist point of view. Although our main focus is on estimation, various mathematical and statistical properties of the TR distribution (such as quantiles, moments, moment generating function, conditional moments, hazard rate, mean residual lifetime, mean past lifetime, mean deviation about mean and median, the stochastic ordering, various entropies, stress-strength parameter, and order statistics) are derived. We briefly describe different methods of estimation such as maximum likelihood, method of moments, percentile based estimation, least squares, method of maximum product of spacings, method of Cramér-von-Mises, methods of AndersonDarling and right-tail Anderson-Darling, and compare them using extensive simulations studies. Finally, the potentiality of the model is studied using two real data sets. Bias, standard error of the estimates, and bootstrap percentile confidence intervals are obtained by bootstrap resampling. [ABSTRACT FROM AUTHOR]

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]

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]

In kinetoplastid protozoa, import of cytosolic tRNAs into mitochondria occurs through tRNAs interacting with membrane-bound proteins, the identities of which are unknown. The inner membrane RNA import complex of Leishmania tropica contains multiple proteins and is active for import in vitro. RIC1, the largest subunit of this complex, is structurally homologous to the conserved α subunit of F1 ATP synthase. The RIC1 gene complemented an atpA mutation in Escherichia coli. Antisense-mediated knockdown of RIC1/F1α in Leishmania resulted in depletion of several mitochondrial tRNAs belonging to distinct subsets (types I and II) that interact cooperatively or antagonistically within the import complex. The knockdown-induced defect in import of type I tRNAs was rectified in a reconstituted system by purified RIC1/F1α alone, but recovery of type II tRNA import additionally required a type I tRNA. RIC1/F1α formed stable complexes with type I, but not type II, tRNAs through the cooperation of its nucleotide binding and C-terminal domains. Thus, RIC1/F1α is a type I tRNA import receptor. As expected of a bifunctional protein, RIC1/F1α is shared by both the import complex and by respiratory complex V. Alternative use of ancient respiratory proteins may have been an important step in the evolution of tRNA import. [ABSTRACT FROM AUTHOR]

A variety of clinical disorders result from mutations in mitochondrial tRNA genes, leading to translational defects. We show here that a protein complex from the kinetoplastid protozoon Leishmania induces specific, ATP-dependent import of human cytoplasmic tRNA1Lys into human mitochondria in vitro. The imported tRNA undergoes efficient aminoacylation within the organelle and supports organellar protein synthesis. Moreover, translation in mitochondria from patients with myclonic epilepsy with ragged red fibers (MERRF) and Kearns-Sayre syndrome (KSS), containing mutant tRNALys genes, is stimulated to near-wild-type levels and the formation of aberrant polypeptides suppressed by complex-mediated import. These results suggest a novel way to introduce RNAs for the modulation of mitochondrial gene expression. [ABSTRACT FROM AUTHOR]

Splenic plasmacytoid dendritic cells (pDC) possess the capability to harbor live replicative Plasmodium parasite. Isolated splenic pDC from infected mice causes malaria when transferred to naïve mice. Incomplete autophagic degradation might cause poor antigen processing and poor immune response. Induction of autophagic flux by rapamycin treatment led to better prognosis by boosting pDC centered immune response against the pathogen. Splenic pDC from rapamycin-treated infected mice, caused less parasitemia in naïve mice. The downregulation of adhesion with unaltered phagocytic potential of the cells post autophagic induction restricted excessive parasite burden within them. Rapamycin-treated pDC played a better role in antigen presentation. They showed higher expression of co-stimulatory molecules CD80, CD86, DEC205, MHCI. Rapamycin-treated pDC induced CD28 expression on CD8+ T cells and suppressed FasL level. This cells also influenced differentiation of effector, memory T cell population. The increase in IL10: TNFα ratio, Treg: Th17 ratio and lowering of myeloid DC: plasmacytoid DC ratio was observed. It shifted the overaggressive inflammation mediated Th1 pathway that is reported to incur host damage, to a better well-balanced cytokine profile exhibiting Th2 pathway. Autophagic flux induction within pDC proved to be beneficial in combating malarial pathogenicity. [ABSTRACT FROM AUTHOR]