Quantum chemical and kinetic study of the reaction between CCl and NO radicals.

The dependence of the rate constant of the recombination reaction of CCl and NO radicals on temperature and pressure was studied. Quantum-chemical calculations were employed to characterize relevant aspects of the potential energy surface for this process. The limiting rate constants between 300 and 2000 K were analyzed using the unimolecular reactions theory.

Comparative analysis of molecular dynamics and method of moments in two-dimensional concentric circular layers.

In this manuscript, we undertake an examination of a classical plasma deployed on two finite co-planar surfaces: a circular regionΩininto an annular regionΩoutwith a gap in between. It is studied both from the point of view of statistical mechanics and the electrostatics of continua media. We employ a dual perspective: the first one is by using molecular dynamics (MD) simulations to find the system's positional correlation functions and velocity distributions.

BOston Neonatal Brain Injury Dataset for Hypoxic Ischemic Encephalopathy (BONBID-HIE): Part I. MRI and Manual Lesion Annotation.

Hypoxic ischemic encephalopathy (HIE) is a brain injury that occurs in 1 ~ 51000 term neonates. Accurate identification and segmentation of HIE-related lesions in neonatal brain magnetic resonance images (MRIs) is the first step toward predicting prognosis, identifying high-risk patients, and evaluating treatment effects. It will lead to a more accurate estimation of prognosis, a better understanding of neurological symptoms, and a timely prediction of response to therapy.

Variability in the Transition of Care to Poststroke Rehabilitation During the First Wave of COVID-19.

Objective: The aim of the study is to evaluate transitions of acute stroke and inpatient rehabilitation facility care during the first wave of COVID-19.

Design: This is a retrospective observational study (3 comprehensive stroke centers with hospital-based inpatient rehabilitation facilities) between January 1, 2019, and May 31, 2019 (acute stroke = 584, inpatient rehabilitation facility = 210) and January 1, 2020, and May 31, 2020 (acute stroke = 534, inpatient rehabilitation facility = 186). Acute stroke characteristics included stroke type, demographics, and medical comorbidities.

Influence of Molecular Parameters on Rate Constants of Thermal Dissociation/Recombination Reactions: The Reaction System CF ⇄ CF + F.

The possibilities to extract incompletely characterized molecular parameters from experimental thermal rate constants for dissociation and recombination reactions are explored. The reaction system CF (+M) ⇄ CF + F (+M) is chosen as a representative example. A set of falloff curves is constructed and compared with the available experimental database.

Empirical evidence for effects of invasive American Bullfrogs on occurrence of native amphibians and emerging pathogens.

Invasive species and emerging infectious diseases are two of the greatest threats to biodiversity. American Bullfrogs (Rana [Lithobates] catesbeiana), which have been introduced to many parts of the world, are often linked with declines in native amphibians via predation and the spread of emerging pathogens such as amphibian chytrid fungus (Batrachochytrium dendrobatidis [Bd]) and ranaviruses. Although many studies have investigated the potential role of bullfrogs in the decline of native amphibians, analyses that account for shared habitat affinities and imperfect detection have found limited support for clear effects.

The Thermal Dissociation-Recombination Reactions of SiF, SiF, and SiF: A Shock Wave and Theoretical Modeling Study.

Monitoring UV absorption signals of SiF and SiF, the thermal dissociation reactions of SiF and SiF were studied in shock waves. Rationalizing the experimental observations by standard unimolecular rate theory in combination with quantum-chemical calculations of the reaction potentials, rate constants for the thermal dissociation reactions of SiF, SiF, and SiF and their reverse recombination reactions were determined over broad temperature and pressure ranges. A comparison of fluorosilicon and fluorocarbon chemistry was finally made.

Peptides derived from hookworm anti-inflammatory proteins suppress inducible colitis in mice and inflammatory cytokine production by human cells.

A decline in the prevalence of parasites such as hookworms appears to be correlated with the rise in non-communicable inflammatory conditions in people from high- and middle-income countries. This correlation has led to studies that have identified proteins produced by hookworms that can suppress inflammatory bowel disease (IBD) and asthma in animal models. Hookworms secrete a family of abundant netrin-domain containing proteins referred to as AIPs (Anti-Inflammatory Proteins), but there is no information on the structure-function relationships.

Quantum-Chemical Kinetic Study of the Unimolecular Decomposition Reactions of 1-Bromo-3-Chloropropane.

The pressure and temperature dependence of the thermal decomposition of 1-bromo-3-chloropropane has been theoretically investigated. The reaction takes place majorly through the elimination of HBr. Molecular properties of 1-bromo-3-chloropropane and transition states were derived from MN15/6-311++G(3df,3pd) and G4 quantum-chemical calculations.

Evaluation of highly accelerated wave controlled aliasing in parallel imaging (Wave-CAIPI) susceptibility-weighted imaging in the non-sedated pediatric setting: a pilot study.

Background: Susceptibility-weighted imaging (SWI) is highly sensitive for intracranial hemorrhagic and mineralized lesions but is associated with long scan times. Wave controlled aliasing in parallel imaging (Wave-CAIPI) enables greater acceleration factors and might facilitate broader application of SWI, especially in motion-prone populations.

Objective: To compare highly accelerated Wave-CAIPI SWI to standard SWI in the non-sedated pediatric outpatient setting, with respect to the following variables: estimated scan time, image noise, artifacts, visualization of normal anatomy and visualization of pathology.

Peanut Seed Coat Acts as a Physical and Biochemical Barrier against Infection.

Aflatoxin contamination is a global menace that adversely affects food crops and human health. Peanut seed coat is the outer layer protecting the cotyledon both at pre- and post-harvest stages from biotic and abiotic stresses. The aim of the present study is to investigate the role of seed coat against infection.

Shock wave and modelling study of the unimolecular dissociation of Si(CH)F: an access to spectroscopic and kinetic properties of SiF.

The thermal dissociation of Si(CH)F was studied in shock waves between 1400 and 1900 K. UV absorption-time profiles of its dissociation products SiF and CH were monitored. The reaction proceeds as a unimolecular process not far from the high-pressure limit.

High-Temperature Fluorocarbon Chemistry Revisited.

The thermal dissociation reactions of CF and CF were studied in shock waves over the temperature range 1000-4000 K using UV absorption spectroscopy. Absorption cross sections of CF, CF, CF, and C were derived and related to quantum-chemically modeled oscillator strengths. After confirming earlier results for the dissociation rates of CF, CF, and CF, the kinetics of secondary reactions were investigated.

Shock wave and modelling study of the dissociation kinetics of CFI.

The thermal dissociation of C2F5I was studied in shock waves monitoring UV absorption signals from the reactant C2F5I and later formed reaction products such as CF, CF2, and C2F4. Temperatures of 950-1500 K, bath gas concentrations of [Ar] = 3 × 10-5-2 × 10-4 mol cm-3, and reactant concentrations of 100-500 ppm C2F5I in Ar were employed. Absorption-time profiles were recorded at selected wavelengths in the range 200-280 nm.

Induced secretion system mutation alters rhizosphere bacterial composition in Sorghum bicolor (L.) Moench.

A novel inducible secretion system mutation in Sorghum named Red root has been identified. The mutant plant root exudes pigmented compounds that enriches Actinobacteria in its rhizosphere compared to BTx623. Favorable plant-microbe interactions in the rhizosphere positively influence plant growth and stress tolerance.

Falloff Curves of the Reaction CF (+M) → CF + F (+M).

The thermal dissociation reaction CF (+Ar) → CF + F (+Ar) was studied in incident and reflected shock waves by monitoring UV absorption signals of the primary dissociation product CF. CF radicals were produced by thermal decomposition of CFI. Accounting for secondary reactions of F atoms, rate constants for the unimolecular dissociation were derived.

Falloff curves and mechanism of thermal decomposition of CFI in shock waves.

The falloff curves of the unimolecular dissociation CFI (+Ar) → CF + I (+Ar) are modelled by combining quantum-chemical characterizations of the potential energy surface for the reaction, standard unimolecular rate theory, and experimental information on the average energy transferred per collision between excited CFI and Ar. The (essentially) parameter-free theoretical modelling gives results in satisfactory agreement with data deduced from earlier shock wave experiments employing a variety of reactant concentrations (between a few ppm and a few percent in the bath gas Ar). New experiments recording absorption-time signals of CFI, I, CF and (possibly) IF at 450-500 and 200-300 nm are reported.

Endothelial RhoA GTPase is essential for in vitro endothelial functions but dispensable for physiological in vivo angiogenesis.

Imbalanced angiogenesis is a characteristic of several diseases. Rho GTPases regulate multiple cellular processes, such as cytoskeletal rearrangement, cell movement, microtubule dynamics, signal transduction and gene expression. Among the Rho GTPases, RhoA, Rac1 and Cdc42 are best characterized.

A business process clustering algorithm using incremental covering arrays to explore search space and balanced Bayesian information criterion to evaluate quality of solutions.

The reuse of business processes (BPs) requires similarities between them to be suitably identified. Various approaches have been introduced to address this problem, but many of them feature a high computational cost and a low level of automation. This paper presents a clustering algorithm that groups business processes retrieved from a multimodal search system (based on textual and structural information).

YAP, but Not RSPO-LGR4/5, Signaling in Biliary Epithelial Cells Promotes a Ductular Reaction in Response to Liver Injury.

Biliary epithelial cells (BECs) form bile ducts in the liver and are facultative liver stem cells that establish a ductular reaction (DR) to support liver regeneration following injury. Liver damage induces periportal LGR5+ putative liver stem cells that can form BEC-like organoids, suggesting that RSPO-LGR4/5-mediated WNT/β-catenin activity is important for a DR. We addressed the roles of this and other signaling pathways in a DR by performing a focused CRISPR-based loss-of-function screen in BEC-like organoids, followed by in vivo validation and single-cell RNA sequencing.

Shock wave and modelling study of the dissociation pathways of (CF)N.

The thermal decomposition of perfluorotriethylamine, (C2F5)3N, was investigated in shock waves by monitoring the formation of CF2. Experiments were performed over the temperature range of 1120-1450 K with reactant concentrations between 100 and 1000 ppm of (C2F5)3N in the bath gas Ar and with [Ar] in the range of (0.7-5.

Engineering of an Anti-Inflammatory Peptide Based on the Disulfide-Rich Linaclotide Scaffold.

Inflammatory bowel diseases are a set of complex and debilitating diseases, for which there is no satisfactory treatment. Peptides as small as three amino acids have been shown to have anti-inflammatory activity in mouse models of colitis, but they are likely to be unstable, limiting their development as drug leads. Here, we have grafted a tripeptide from the annexin A1 protein into linaclotide, a 14-amino-acid peptide with three disulfide bonds, which is currently in clinical use for patients with chronic constipation or irritable bowel syndrome.

Experimental and modelling study of the multichannel thermal dissociations of CHF and CHF.

The thermal unimolecular dissociation of CHF was studied in shock waves by monitoring the UV absorption of a dissociation product identified as CHF. It is concluded that, under conditions applied, the formation of this species corresponds to a minor, spin-allowed, dissociation channel of about 3% yield. Near to the low-pressure limit of the reaction, on the other hand, the energetically more favourable dissociation leads to CH + HF on a dominant, spin-forbidden, pathway.

Shock Wave and Theoretical Modeling Study of the Dissociation of CHF. I. Primary Processes.

The unimolecular dissociation of CHF leading to CF + H, CHF + HF, or CHF + H is investigated by quantum-chemical calculations and unimolecular rate theory. Modeling of the rate constants is accompanied by shock wave experiments over the range of 1400-1800 K, monitoring the formation of CF. It is shown that the energetically most favorable dissociation channel leading to CF + H has a higher threshold energy than the energetically less favorable one leading to CHF + HF.

Shock Wave and Theoretical Modeling Study of the Dissociation of CHF. II. Secondary Reactions.

The thermal dissociation of CHF and the reaction of CF with H was studied in shock waves over the temperature range 1800-2200 K, monitoring the absorption-time profiles at 248 nm. Besides contributions from CF, the signals showed strong absorptions from secondary reaction products, probably mostly CHF formed by the reaction CHF + H → CHF + H. Rate constants of a series of possible secondary reactions were modeled, including falloff curves for the thermal dissociations of CHF, CHF, and CHF and rate constants of the reactions CHF + CHF → CHF + CHF, CHF + H → CHF + H, H + CHF → CHF + H, H + CF → CF + HF, and H + CF → C + HF.