The Challenge of ab Initio Calculations in Small Neon Clusters.

Weakly bound neon dimer, trimer and tetramers are studied at HF and CCSD(T) levels using Dunning, ANO and SIGMA-s basis sets. Their ground-state binding energies are studied along with some structural properties. SIGMA-s basis sets have been developed explicitly for this issue but in a manner that can be readily applied to other atoms for the study of larger weakly bound systems. The difficulties for attaining accurate results on these systems are assessed by the computation of total, atomization and correlation energies, as well as equilibrium distances, with several basis sets of increasing size, ranging from non-augmented to double-augmented versions. Extrapolations are proposed to predict stabilization energies and the results are compared with previously published data.

Passive transfer of SARS-CoV-2 antibodies with platelet transfusions.

BACKGROUND: Although over 5000 platelet transfusions occur daily in the United States, the presence of SARS-CoV-2 antibodies in platelet units is not commonly evaluated for. The effects of platelet transfusions with SARS-CoV-2 antibodies remain largely unknown. We evaluated single-donor (apheresis) platelet units for SARS-CoV-2 antibodies and determined if platelet transfusions passively transferred antibodies to seronegative recipients. STUDY DESIGN AND METHODS: We conducted a retrospective analysis as part of a quality assurance initiative during February to March 2021 at a tertiary referral academic center in suburban New York. Platelet units and platelet recipients were evaluated for the presence of SARS-CoV-2 antibodies using the DiaSorin LIASON SARS-CoV-2 S1/S2 IgG assay. There were 47 platelet recipients eligible for study inclusion. The primary outcome was the presence of SARS-CoV-2 spike protein IgG antibodies in the recipient's blood after platelet transfusion. RESULTS: Twenty-three patients received platelets with SARS-CoV-2 spike protein IgG antibodies; 13 recipients had detection of SARS-COV-2 antibodies (56.5%), and 10 recipients did not. The median antibody titer in the platelet units given to the group with passive antibodies detected was significantly higher compared to the median antibody titer in the platelet units given to the group without antibodies detected (median [interquartile range]: 306 AU/ml [132, 400] vs. 96.1 AU/ml [30.6, 186], p = .027). CONCLUSIONS: Our study demonstrated a significant rate of passive transfer of SARS-CoV-2 spike protein IgG antibodies through platelet transfusions. Considering the volume of daily platelet transfusions, this is something all clinicians should be aware of.

Post-COVID-19 Cholangiopathy: A Novel Entity.

INTRODUCTION: Liver chemistry abnormalities are a frequent manifestation of coronavirus disease 2019 (COVID-19) but are usually transient and resolve with disease resolution. METHODS: We describe the clinical course and histologic features of 3 adults who developed prolonged and severe cholestasis during recovery from critical cardiopulmonary COVID-19. RESULTS: These patients had clinical and histologic features similar to secondary sclerosing cholangitis of the critically ill patient, but with unique histologic features including severe cholangiocyte injury and intrahepatic microangiopathy suggestive of direct hepatic injury from COVID-19. DISCUSSION: We believe that these cases constitute a novel severe post-COVID-19 cholangiopathy with potential for long-term hepatic morbidity.

Belatacept and Long-Term Outcomes in Kidney Transplantation.

BACKGROUND: In previous analyses of BENEFIT, a phase 3 study, belatacept-based immunosuppression, as compared with cyclosporine-based immunosuppression, was associated with similar patient and graft survival and significantly improved renal function in kidney-transplant recipients. Here we present the final results from this study. METHODS: We randomly assigned kidney-transplant recipients to a more-intensive belatacept regimen, a less-intensive belatacept regimen, or a cyclosporine regimen. Efficacy and safety outcomes for all patients who underwent randomization and transplantation were analyzed at year 7 (month 84). RESULTS: A total of 666 participants were randomly assigned to a study group and underwent transplantation. Of the 660 patients who were treated, 153 of the 219 patients treated with the more-intensive belatacept regimen, 163 of the 226 treated with the less-intensive belatacept regimen, and 131 of the 215 treated with the cyclosporine regimen were followed for the full 84-month period; all available data were used in the analysis. A 43% reduction in the risk of death or graft loss was observed for both the more-intensive and the less-intensive belatacept regimens as compared with the cyclosporine regimen (hazard ratio with the more-intensive regimen, 0.57; 95% confidence interval [CI], 0.35 to 0.95; P=0.02; hazard ratio with the less-intensive regimen, 0.57; 95% CI, 0.35 to 0.94; P=0.02), with equal contributions from the lower rates of death and graft loss. The mean estimated glomerular filtration rate (eGFR) increased over the 7-year period with both belatacept regimens but declined with the cyclosporine regimen. The cumulative frequencies of serious adverse events at month 84 were similar across treatment groups. CONCLUSIONS: Seven years after transplantation, patient and graft survival and the mean eGFR were significantly higher with belatacept (both the more-intensive regimen and the less-intensive regimen) than with cyclosporine. (Funded by Bristol-Myers Squibb; ClinicalTrials.gov number, NCT00256750.).

Arresting proliferation improves the cell identity of corneal endothelial cells in the New Zealand rabbit.

Purpose: Corneal endothelium engineering aims to reduce the tissue shortage for corneal grafts. We investigated the impact of mitogenic and resting culture systems on the identity of corneal endothelial cells (CECs) for tissue engineering purposes. Methods: Rabbit CECs were cultured in growth factor-supplemented media (MitoM) until confluence. At the first passage, the CECs were divided into two populations: P1 remained cultured in MitoM, and P2 was cultured in a basal medium (RestM) for another passage. Morphologic changes in the CECs were analyzed, and RNA was isolated for transcriptome analysis. Quantitative PCR and immunocytochemistry validation of selected differentially expressed markers were performed. Results: The CECs in MitoM showed fibroblastic morphology, whereas the CECs in RestM exhibited polygonal morphology. Circularity analysis showed similar values in human (0.75±0.056), rabbit basal (before cultured; 0.77±0.063), and CECs in RestM (0.73±0.09), while MitoM showed lower circularities (0.41±0.19). Genes related to collagen type IV and the extracellular matrix, along with the adult CEC markers ATP1A1, ATP1B1, COL8A2, GPC4, and TJP1, were highly expressed in RestM. Conversely, the IL-6, F3, and ITGB3 genes and the non-adult CEC markers CD44, CNTN3, and CD166 were more expressed in MitoM. Overall, from the transcriptome, we identified 832 differentially expressed probes. A functional analysis of the 308 human annotated differentially expressed genes revealed around 13 functional clusters related to important biological terms, such as extracellular matrix, collagen type 4, immune responses, cell proliferation, and wound healing. Quantitative PCR and immunocytochemistry confirmed the overexpression of ATP1A1, TJP1, and GPC4 in CECs in RestM. Conclusions: The addition of a stabilization step during CEC culture improves the cells' morphology and molecular identity, which agrees with transcriptome data. This suggests that stabilization is useful for studying the plasticity of the corneal endothelium's morphology, and stabilization is proposed as a necessary step in corneal endothelium engineering.

Odorous compounds sources and transport from a swine deep-pit finishing operation: A case study.

Odor emissions from swine finishing operations are an air quality issue that affects residents at the local level. A study was conducted at a commercial swine deep-pit finishing operation in central Iowa to monitor odorous compounds emitted and transported offsite. Gaseous compounds were sampled using either sorbent tubes or canisters with GC/MS analysis, and particulates matter (PM10) were sampled with high volume samplers and thermally extracted onto sorbent tubes for GC/MS analysis. Major odorous chemical classes detected at the swine facility included volatile sulfur compounds (VSC), volatile fatty acids (VFA), phenol and indole compounds. Manure storage was the main source of odorous compounds of which hydrogen sulfide (H2S), methanethiol, 4-methylphenol, and 3-methylindole were key offenders. Only H2S and 4-methylphenol were detected above odor threshold values (OTV) at all locations around the facility and both 4-methylphenol and 3-methylindole were detected above their OTV 1.5 km downwind from the swine facility. Odorous compounds generated during agitation and pumping of the deep pits was mainly H2S. Odorants were mainly transported in the gas phase with less than 0.1% being associated with PM10. Odor mitigation efforts should focus on gaseous compounds emitted from deep-pits and especially during manure agitation and deep-pit pumping.

Intraductal papillary mucinous neoplasm of the main duct in a patient with pancreas divisum.

Pancreas divisum is a congenital anomaly present in 5-10% of the population and is usually asymptomatic. Pancreatic intraductal papillary mucinous neoplasms (IPMN) are mucinous cystic tumors that have malignant potential and are classified according to their location as IPMN of the main duct, branch duct or mixed type. Larger lesions and those originating in the main duct have an increased risk of malignancy. The real incidence is unknown as most lesions are asymptomatic.

Anti-inflammatory and utero-relaxant effect of α-bisabolol on the pregnant human uterus.

The aim of this study was to evaluate the in vitro anti-inflammatory and utero-relaxant effect of α-bisabolol on the pregnant human myometrium. Samples from the pregnant human myometrium were used in functional tests to evaluate the inhibitory effect of α-bisabolol (560, 860, 1,200 and 1,860 µM) on spontaneous myometrial contractions. The intracellular cyclic adenosine monophosphate (cAMP) levels generated in response to α-bisabolol in human myometrial homogenates were measured by ELISA. The anti-inflammatory effect of α-bisabolol was determined through the measurement of two pro-inflammatory cytokines, tumor necrosis factor-α (TNFα) and interleukin (IL)-1ß, and the anti-inflammatory cytokine IL-10, in pregnant human myometrial explants stimulated with lipopolysaccharide (LPS). Forskolin was used as a positive control to evaluate the cAMP and cytokine levels. α-Bisabolol was found to induce a significant inhibition of spontaneous myometrial contractions at the highest concentration level (p<0.05). α-Bisabolol caused a concentration-dependent decrease in myometrial cAMP levels (p<0.05) and a concentration-dependent decrease in LPS-induced TNFα and IL-1ß production, while IL-10 production did not increase significantly (p>0.05). The anti-inflammatory and utero-relaxant effects induced by α-bisabolol were not associated with an increase in cAMP levels in pregnant human myometrial samples. These properties place α-bisabolol as a potentially safe and effective adjuvant agent in cases of preterm birth, an area of pharmacological treatment that requires urgent improvement.

Inhibition of Uterine Contractility by Thalidomide Analogs via Phosphodiesterase-4 Inhibition and Calcium Entry Blockade.

Uterine relaxation is crucial during preterm labor. Phosphodiesterase-4 (PDE-4) inhibitors have been proposed as tocolytics. Some thalidomide analogs are PDE-4 inhibitors. The aim of this study was to assess the uterus-relaxant properties of two thalidomide analogs, methyl 3-(4-nitrophthalimido)-3-(3,4-dimethoxyphenyl)-propanoate (4NO2PDPMe) and methyl 3-(4-aminophthalimido)-3-(3,4-dimethoxyphenyl)-propanoate (4APDPMe) and were compared to rolipram in functional studies of spontaneous phasic, K⁺-induced tonic, and Ca2+-induced contractions in isolated pregnant human myometrial tissues. The accumulation of cAMP was quantified in HeLa cells. The presence of PDE-4B2 and phosphorylated myosin light-chain (pMLC), in addition to the effect of thalidomide analogs on oxytocin-induced pMLC, were assessed in human uterine myometrial cells (UtSMCs). Thalidomide analogs had concentration-dependent inhibitory effects on spontaneous and tonic contractions and inhibited Ca2+-induced responses. Tonic contraction was equipotently inhibited by 4APDPMe and rolipram (IC50 = 125 ± 13.72 and 98.45 ± 8.86 µM, respectively). Rolipram and the thalidomide analogs inhibited spontaneous and tonic contractions equieffectively. Both analogs increased cAMP accumulation in a concentration-dependent manner (p < 0.05) and induced changes in the subcellular localization of oxytocin-induced pMLC in UtSMCs. The inhibitory effects of thalidomide analogs on the contractions of pregnant human myometrium tissue may be due to their PDE-4 inhibitory effect and novel mechanism as calcium-channel blockers.

DAMQT 2.1.0: A new version of the DAMQT package enabled with the topographical analysis of electron density and electrostatic potential in molecules.

DAMQT-2.1.0 is a new version of DAMQT package which includes topographical analysis of molecular electron density (MED) and molecular electrostatic potential (MESP), such as mapping of critical points (CPs), creating molecular graphs, and atomic basins. Mapping of CPs is assisted with algorithmic determination of Euler characteristic in order to provide a necessary condition for locating all possible CPs. Apart from the mapping of CPs and determination of molecular graphs, the construction of MESP-based atomic basin is a new and exclusive feature introduced in DAMQT-2.1.0. The GUI in DAMQT provides a user-friendly interface to run the code and visualize the final outputs. MPI libraries have been implemented for all the tasks to develop the parallel version of the software. Almost linear scaling of computational time is achieved with the increasing number of processors while performing various aspects of topography. A brief discussion of molecular graph and atomic basin is provided in the current article highlighting their chemical importance. Appropriate example sets have been presented for demonstrating the functions and efficiency of the code.

Measurements of Soil Water Potential and Conductivity based on a Simple Evaporation Experiment using a Hydraulic Property Analyzer.

The measurement of soil hydraulic properties is critical in understanding the physical components of soil health as well as integrated knowledge of soil systems under various management practices. Collecting reliable data is imperative for informing decisions that affect agriculture and the environment. The simple evaporation experiment described here uses instrumentation in a laboratory setting to analyze soil samples collected in the field. The soil water tension of the sample is measured by the instrument, and tension data is modeled by software to return soil hydraulic properties. This method can be utilized to measure soil water retention and hydraulic conductivity and give insight into differences in treatments or environmental dynamics over time. Initial establishment requires a user, but data acquisition is automated with the instrument. Soil hydraulic properties are not easily measured with traditional experiments, and this protocol offers a simple and optimal alternative. Interpretation of results and options for extending the data range are discussed.

Quantitative evaluation of soil health based on a minimum dataset under various short-term crop rotations on the Canadian prairies.

Maintaining and improving soil health (SH) is essential for the long-term sustainability and productivity of agriculture, notably in the face of climate change. This study addressed the challenge of selecting appropriate soil indicators, scoring methods, and indexing approaches for SH evaluation under no-till crop rotations. This study aimed to develop minimum datasets (MDS) and assess SH in six crop rotations (denoted as conventional, diversified, high-risk and high-reward, market-driven, pulse-oilseed intensified, and soil health-enhanced rotations) at three sites on the Canadian prairies. Fourteen soil indicators in the total dataset (TDS) were examined, encompassing both chemical (0-7.5 cm depth) and physical (5-10 cm depth) properties. Principal component analysis (PCA) identified MDSs from the TDS. Two scoring [linear (L) and non-linear (NL)] and two SH indexing approaches [additive (A) and weighted additive (WA)] were used to calculate the SH index (SHI). One-way ANOVA evaluated the SHI among crop rotations. The PCA revealed variations in the number of indicators in the MDS across sites, with soil organic carbon, bulk density, macroporosity, and plant-available water capacity as the common indicators for MDS across sites. Other indicators such as particulate organic matter carbon, aggregate stability, field capacity, and microporosity were found to be important, depending on the site. The non-linear weighted additive SH indexing (SHI.NLWA) proved to be the most sensitive and effective for differentiating among crop rotations in the short-term across study sites (R2 = 0.89-0.94, P < 0.05). Crop rotations significantly influenced SHI, with the diversified and high-risk and high-reward rotations having the highest SHI at Lethbridge and Scott, respectively. Overall, the diversified rotation at Lethbridge and Swift Current, along with the high-risk and high-reward rotation at Scott, exhibited better soil function than other rotations. Monitoring SHI over time and selecting crop rotations that improve SH can collectively enhance soil functions and agroecosystem productivity.

A comparison of Tier 1, 2, and 3 methods for quantifying nitrous oxide emissions from soils amended with biosolids.

Municipal biosolids are a nitrogen (N)-rich agricultural fertilizer which may emit nitrous oxide (N2O) after rainfall events. Due to sparse empirical data, there is a lack of biosolids-specific N2O emission factors to determine how land-applied biosolids contribute to the national greenhouse gas inventory. This study estimated N2O emissions from biosolids-amended land in Canada using Tier 1, Tier 2 (Canadian), and Tier 3 (Denitrification and Decomposition model [DNDC]) methodologies recommended by the Intergovernmental Panel on Climate Change (IPCC). Field data was from replicated plots at 8 site-years between 2017 and 2019 in the provinces of Quebec, Nova Scotia and Alberta, Canada, representing three distinct ecozones. Municipal biosolids were the major N source for the crop, applied as mesophilic anaerobically digested biosolids, composted biosolids, or alkaline-stabilized biosolids alone or combined with an equal amount of urea-N fertilizer to meet the crop N requirements. Fluxes of N2O were measured during the growing season with manual chambers and compared to N2O emissions estimated using the IPCC methods. In all site-years, the mean emission of N2O in the growing season was greater with digested biosolids than other biosolids sources or urea fertilizer alone. The emissions of N2O in the growing season were similar with composted or alkaline-stabilized biosolids, and no greater than the unfertilized control. The best estimates of N2O emissions, relative to measured values, were with the Tier 3 > adapted Tier 2 with biosolids-specific correction factors > standard Tier 2 = Tier 1 methods of the IPCC, according to the root mean square error statistic. The Tier 3 IPCC method was the best estimator of N2O emissions in the Canadian ecozones evaluated in this study. These results will be used to improve methods for estimating N2O emissions from agricultural soils amended with biosolids and to generate more accurate GHG inventories.

Improved partition-expansion of two-center distributions involving Slater functions.

The calculation of the electronic structure of large systems is facilitated by the substitution of the two-center distributions by their projections on auxiliary basis sets of one-center functions. An alternative is the partition-expansion method in which one first decides what part of the distribution is assigned to each center, and next expands each part in spherical harmonics times radial factors. The method is exact, requires neither auxiliary basis sets nor projections, and can be applied to Gaussian and Slater basis sets. Two improvements in the partition-expansion method for Slater functions are reported: general expressions valid for arbitrary quantum numbers are derived and the efficiency of the procedure is increased giving analytical solutions to integrals previously computed by numerical quadrature. The efficiency of the new version is assessed in several molecules and the advantages over the projection methods are pointed out.

Initial immunopathogenesis of multiple sclerosis: innate immune response.

Multiple sclerosis (MS) is an inflammatory, demyelinating, and neurodegenerative disease of the central nervous system. The hallmark to MS is the demyelinated plaque, which consists of a well-demarcated hypocellular area characterized by the loss of myelin, the formation of astrocytic scars, and the mononuclear cell infiltrates concentrated in perivascular spaces composed of T cells, B lymphocytes, plasma cells, and macrophages. Activation of resident cells initiates an inflammatory cascade, leading to tissue destruction, demyelination, and neurological deficit. The immunological phenomena that lead to the activation of autoreactive T cells to myelin sheath components are the result of multiple and complex interactions between environment and genetic background conferring individual susceptibility. Within the CNS, an increase of TLR expression during MS is observed, even in the absence of any apparent microbial involvement. In the present review, we focus on the role of the innate immune system, the first line of defense of the organism, as promoter and mediator of cross reactions that generate molecular mimicry triggering the inflammatory response through an adaptive cytotoxic response in MS.

[Reference values of energy for the Venezuelan population]. / Valores de referencia de energía para la población venezolana.

The project of updating the Venezuelan energy reference values respond to the recommendations made by an FAO experts committee, several decades ago for the countries assuming this work. Because of the dramatic changes experienced globally regarding energy intake/expenditure and particularly variations on the Venezuelan nutritional scenario with the presence of "the double burden of malnutrition" it a review of Energy Reference Values (VRE) from a more integral approach is pertinent. This report follows the methodology proposed by FAO/WHO/UNU 2004 experts committee and energy reference values were established by group of age and gender, also average energy values for Venezuelan population were obtained. For calculation of these requirements, the energy expenditure was included by taking into account Basal Metabolic Rate and physical activity level for some specific groups. The score average values updated in 2012 of 2.200 kcal/dia reported to be lower than those of 2000 at all ages for masculine gender except for the 16-17 age group and for feminine gender just until ages 10-12 years and from there are slightly above the values obtained in 2000.

Fluid mixing by an electromagnetically driven floating rotor.

We analyze the mixing properties of a floating stirrer driven electromagnetically in a thin layer of electrolyte, consisting of two free-floating magnets with opposite polarities connected by a rigid coupling. The magnetic rotor is set in circular motion using Lorentz forces created due to the interaction of the magnetic field of the rotor with dc currents actuated in logic sequence. We identify a coherent structure similar to a tripolar vortex whose central vortex rotates in the same direction of the rotor promoting chaotic mixing of the fluid in the laminar regime (Re=45). Dyed water visualization and particle image velocimetry were performed to characterize experimentally the mixing and flow dynamics at the surface of the electrolyte layer. A quasitwo-dimensional numerical simulation based on the immersed boundary method, which incorporates the fluid-solid interaction and reproduces the experimental observations satisfactorily, was carried out. Optimal mixing conditions are determined through the exponential growth of the material interfaces, which are established mainly by varying the distance separating the magnets of the rotor.

Genome-wide association analysis provides insights into the genetic basis of photosynthetic responses to low-temperature stress in spring barley.

Low-temperature stress (LTS) is among the major abiotic stresses affecting the geographical distribution and productivity of the most important crops. Understanding the genetic basis of photosynthetic variation under cold stress is necessary for developing more climate-resilient barley cultivars. To that end, we investigated the ability of chlorophyll fluorescence parameters (FVFM, and FVF0) to respond to changes in the maximum quantum yield of Photosystem II photochemistry as an indicator of photosynthetic energy. A panel of 96 barley spring cultivars from different breeding zones of Canada was evaluated for chlorophyll fluorescence-related traits under cold acclimation and freeze shock stresses at different times. Genome-wide association studies (GWAS) were performed using a mixed linear model (MLM). We identified three major and putative genomic regions harboring 52 significant quantitative trait nucleotides (QTNs) on chromosomes 1H, 3H, and 6H for low-temperature tolerance. Functional annotation indicated several QTNs were either within the known or close to genes that play important roles in the photosynthetic metabolites such as abscisic acid (ABA) signaling, hydrolase activity, protein kinase, and transduction of environmental signal transduction at the posttranslational modification levels. These outcomes revealed that barley plants modified their gene expression profile in response to decreasing temperatures resulting in physiological and biochemical modifications. Cold tolerance could influence a long-term adaption of barley in many parts of the world. Since the degree and frequency of LTS vary considerably among production sites. Hence, these results could shed light on potential approaches for improving barley productivity under low-temperature stress.

Arbuscular mycorrhizal fungi in oat-pea intercropping.

Arbuscular mycorrhizal fungal diversity can be altered by intercropping plant species, as well as N fertilizer applications. This study examined the effects of oat-pea intercropping and N fertilizer addition on the richness and diversity of mycorrhizal species, as well as identified the most common arbuscular mycorrhizal fungi (AMF) genera recruited for oats and peas in two growing seasons (2019 and 2020). The AMF diversity was higher in an intercropped system compared to their respective monocropping system. Under drier conditions in 2019, arbuscular mycorrhizal richness decreased with N fertilizer addition in sole peas and increased with N fertilizer addition in sole oats, but no significant change in richness was observed in oat-pea intercropping. During the wetter growing season 2020, arbuscular mycorrhizal diversity increased when oat and pea were intercropped, compared to either sole oat or sole pea. Diversispora in sole pea was a significant indicator differentiating the root associated AMF community from sole oat. Claroideoglomus richness increased in peas in 2020, thus this genus could be moisture dependent. Paraglomus richness in oat-pea intercropping was similar to sole oat in 2019, and similar to sole pea in 2020. This can suggest that Paraglomus is an indicator of plant stress under intercropping, as based on the premise that stressed plants release more exudates, and the subsequent mycorrhizal associations favor these plants with higher exudation. Future investigations can further reveal the functions and benefits of these mycorrhizal genera in annual monocrop and intercropping systems.