In this work, geometries, stabilities and electronic properties of carbon monoxide (CO) molecule as an adsorbent on simple carbon nanotube (CNT) and N, B, S-doped carbon nanotubes (NCNT, BCNT and SCNT) with parallel and perpendicular configurations are fully considered using ONIOM, natural bond orbital (NBO), and quantum theory of atom in molecule (QTAIM) calculations. The adsorption energies (Ead) demonstrate that CO molecule could be adsorbed on the surface of the simple carbon nanotube with parallel configuration (CNT-p) and N-doped carbon nanotube with perpendicular configuration (NCNT-d) in exothermic process. QTAIM calculations are showed the close-shell (non-covalent) interactions between CO molecule and CNT or N, B, S-doped CNTs. Also, the energy gap (Eg) values between the highest occupied molecular orbital and the lowest unoccupied molecular orbital are calculated. In accordance to the results of energy gap, simple and N-doped carbon nanotubes could be used as CO-sensors.

Plant-soil feedback is commonly pointed out as driver of plant community dynamics and species co-existence. However, experimental evidence for soil legacy effects of conditioning plant communities on responding plant communities under natural conditions is lacking. We conditioned 192 grassland plots with plant communities with different ratios of grasses and forbs and fast and slow-growing plants. Soil microbial legacies were most evident for soil fungi. Soil abiotic parameters did not change in response to conditioning. The soil legacies affected the composition of the succeeding vegetation. Plant communities of a specific functional type caused negative feedbacks on succeeding plants when they belonged to the same functional type. Richness, relative species cover and belowground biomass of the responding vegetation were all influenced by the growth rate of the conditioning community. We conclude that plant-soil feedbacks play an important role in vegetation assembly of natural communities.

Academic journal publication is the currency of University faculty. It can go without saying that publications play an important role in securing an academic appointment and research grants, achieving promotion within the University, and more importantly, advancing knowledge, which is to me the primary purpose of any academic pursuit. Despite its importance, academics seem to receive little or no formal training in how to prepare a manuscript for publication or how to respond to reviewer criticism1. Quite often, such skills are acquired through mentorship during graduate training. Unfortunately, it is often the case that graduate students do not produce enough manuscripts during their training to develop expertise in how to translate completed research or scholarship into a published report. As an editor, I often see manuscripts that are diminished by how they are written, which often causes confusion in the reviewer, resulting in a recommendation for rejection. I do not profess to be an expert on writing for an academic audience. I have no idea exactly how I learned to get my work published (I assume it was through practice and good mentorship), nor do I have any idea if I am skilled at it – I am left to assume my level of expertise from my successes and failures. However, from reading several manuscripts each day, I have picked up on some common errors and have developed an appreciation for what editors and reviewers expect in a published manuscript. In what follows, I present a bit of what I have learned in my, albeit it short, time as an editor.2

The rare ginsenosides are recognized as the functionalized molecules after oral administration of Panax ginseng and its products. The sources of rare ginsenosides are extremely limited because of low ginsenoside contents in wild plants, hindering their application in functional foods and drugs. We developed an effective combinatorial biotechnology approach including tissue culture, immobilization, and hydrolyzation methods. Rh2 and nine other rare ginsenosides were produced by MeJA-induced culture of adventitious roots in a 10 L bioreactor associated with enzymatic hydrolysis using six β-glycosidases and their combination with yields ranging from 5.54-32.66 mg L-1. The yield of Rh2 was furthermore increased 7% by using immobilized BglPm and Bgp1 in optimized pH and temperature condition, with the highest yield reaching 51.17 mg L-1 (17.06% of PPD-type ginsenosides mixture). Our combinatorial biotechnology method provides a highly efficient approach to acquiring diverse rare ginsenosides, replacing direct extraction from Panax plants, and can also be used to supplement yeast cell factories.

Rationale, aims and objectives The article looks at how, during consultations, pregnant women identified as presenting an increased risk of giving birth to a child with an impairment, and practitioners in the field of prenatal diagnosis, decide whether or not to accept the risk of a miscarriage and proceed with a diagnostic examination. Methods We conducted 63 observations of consultations in France and 22 in England. Participants were women for whom an elevated risk of abnormality had been identified and the practitioners involved in their care. Our analytical approach consisted in suspending the normative concepts of non-directiveness and autonomy, and in drawing on Goffman’s (1974) notion of “frame” to take account of the experiential and structural aspects that the protagonists bring into the (inter)actions. Results We identified four frames: medico-scientific expertise, medical authority, religious authority and compassion. Observation of the ways in which the frames intertwine during consultations revealed configurations that facilitate or hinder the fluidity of the interactions and the decision-making process. The medico-scientific expertise frame, imposed by the guidelines, heavily dominated our observations, but frequently caused distress and misunderstanding. Temporary or sustained use of the compassion and/or medical authority frames could help to repair the discussion and create the conditions that enable women/couples to reach a decision. Variations in configuration highlighted the differences between practitioners in the two countries. Conclusions Combining frames allows protagonists to exert reflective abilities and to maintain/restore interactions. The frame analysis promotes a vision of autonomy that is sociological, relational and processual rather than philosophical. The frames are anchored in different structural conditions in England and France.

The presence of long abandoned, hexagonal omega (ω) phase in steel samples is recently gaining momentum on account of accurate transmission electron microscopy (TEM) measurements. The formation and stabilization of this metastable phase down to room temperature is attributed to the combined effect of factors such as accelerated cooling, special atomic constraints at twin boundaries, and the enrichment of solute elements such as Al, Mn, Si, C, and Cr in the nanometer sized regimes. Here, we present a density functional theory (DFT) study of the effect of the above alloying elements in ω-Fe and confirm the predictions using high resolution TEM observations of the structure of an experimental steel at high magnifications. It is found that the FM and ++- spin states are the most stable for a primitive cell of ω-Fe. The density of states calculations show that the d band occupancy of ω-Fe is changing in presence of the alloying elements, and this in turn will affect the cohesive energy. Further, the dynamical stability analysis from phonon band structure reveals that only ω-Fe with substitutional C exhibits thermodynamic stability. This is in line with experimental indications that the stabilization of ω-phase in ferritic/martensitic steels occurs due to the presence of special symmetry constraints at grain boundaries

Motivated by the particularly short metal-metal distance that has been predicted for the D3h [BeH3Be]+ cation, comparable to those anticipated for triple bonds, we investigate the nature of the bonding interactions in the D3h [MH3M]+ cations (M = Be, Mg). CCSD(T)/cc pVQZ calculations are used to determine optimized geometries for all of the various species, including those ‘capped’ by He or Ne atoms (as proxies for an inert gas matrix). The primary tools that are then used to investigate the nature of the chemical bonding are spin-coupled generalized valence bond calculations and the analysis of localized natural orbitals and of domain-averaged Fermi holes. The various results for all of the systems considered indicate the presence of highly polar three-centre two-electron M−H−M bonding character instead of any significant direct metal-metal bonding.

Site-specific integration has emerged as a promising strategy for precise Chinese hamster ovary (CHO) cell line engineering and predictable cell line development. CRISPR/Cas9 with homology-directed repair (HDR) pathway enables precise integration of transgenes into target genomic sites. However, inherent recalcitrance to HDR-mediated targeted integration (TI) of transgenes results in low targeting efficiency, thus requires selection process to acquire targeted integrant in CHO cells. Here we explored several parameters that influence the targeting efficiency using the promoter-trap based single or double knock-in (KI) monitoring system. A simple change in the donor template design by adding sgRNA recognition sequences strongly increased KI efficiency by 2.9–36 fold depending on integration sites and culture mode, compared with conventional circular donor plasmids. Furthermore, sequential and simultaneous KI strategies enabled the generation of double KI populations about 1–4% without the need of additional enrichment processes. This simple optimized strategy not only allowed efficient CRISPR/Cas9-mediated TI in CHO cells but also paved the way for the applicability of multiplexed KIs in one experimental step without the requirement of sequential and independent CHO cell line development procedures.

In the United States chronic illnesses have become a way of life for multiple generations – they are the number one cause of death and disability (accounting for more than 70% of deaths), 60% of American adults have at least one chronic disease, and 40% have multiple chronic conditions. Although multiple factors contribute to the growth in chronic disease prevalence, a major factor has been overreliance on health care systems for promoting health and preventing disease. Large health care systems are ill equipped for this role since they are designed to detect, treat, and manage disease, not to promote health or address the underlying causes of disease. Improving health outcomes in the U.S. will require implementing broad-based prevention strategies combining biological, behavioral, and societal variables that move beyond clinical care. According to community medicine, clinical care alone cannot create, support, or maintain health. Rather, health can only ensue from combining clinical care with epidemiology and community organization, because health is a social outcome resulting from a combination of clinical science, collective responsibility, and informed social action. During the past 20 years, our team has developed an operational community medicine approach known as community health science. Our model provides a simple framework for integrating clinical care, population health, and community organization, using community-based participatory research (CBPR) practices for developing place-based initiatives. In the present paper, we present a brief overview of the model and describe its evolution, applications, and outcomes in two major urban environments. The paper demonstrates means for integrating the social determinants of health into collaborative place-based approaches, for aligning community assets and reducing health disparities. We conclude by discussing how asset-based community development can promote social connectivity and improve health, and discuss how our approach reflects the emerging national consensus on the importance of place-based population system change.

The FAO Water Productivity Open Access Portal (WaPOR) offers continuous actual evapotranspiration and interception (ETIa-WPR) data at a 10-day basis across Africa and the Middle East from 2009 onwards at three spatial resolutions. The continental level (250m) covers Africa and the Middle East (L1). The national level (100m) covers 21 countries and four river basins (L2). The third level (30m) covers eight irrigation areas (L3). To quantify the uncertainty of WaPOR version 2 (V2.0) ETIa-WPR in Africa, we used a number of validation methods. We checked the physical consistency against water availability and the long term water balance and then verify the continental spatial and temporal trends for the major climates in Africa. We directly validated ETIa-WPR against in-situ data of 14 eddy covariance stations (EC). Finally, we checked the level consistency between the different spatial resolutions. Our findings indicate that ETIa-WPR is performing well, but with some noticeable overestimation. The ETIa-WPR is showing expected spatial and temporal consistency with respect to climate classes. ETIa-WPR shows mixed results at point scale as compared to EC flux towers with an overall R2 of 0.61, and a root mean square error of 1.04 mm/day. The level consistency is very high between L1 and L2. However, the consistency between L1 and L3 varies significantly between irrigation areas. In rainfed areas, the ETIa-WPR is overestimating at low ETIa-WPR and underestimating when ETIa is high. In irrigated areas, ETIa-WPR values appear to be consistently overestimating ETa. The soil moisture content, the input of quality layers and local advection effects were some of the identified causes. The quality assessment of ETIa-WPR product is enhanced by combining multiple evaluation methods. Based on the results, the ETIa-WaPOR dataset is of enough quality to contribute to the understanding and monitoring of local and continental water processes and water management.

Numerous socio-economic activities depend on the seasonal rainfall and groundwater recharge cycle across the Central American Isthmus. Population growth and unregulated land use changes resulted in extensive surface water pollution and a large dependency on groundwater resources. This work combines stable isotope variations in rainfall, surface water, and groundwater of Costa Rica, Nicaragua, El Salvador, and Honduras to develop a regionalized rainfall isoscape, isotopic lapse rates, spatial-temporal isotopic variations, and air mass back trajectories determining potential mean recharge elevations, moisture circulation patterns, and surface water-groundwater interactions. Intra-seasonal rainfall modes resulted in two isotopically depleted incursions (W-shaped isotopic pattern) during the wet season and two enriched pulses during the Mid-Summer Drought and the months of the strongest trade winds. Notable isotopic sub-cloud fractionation and near-surface secondary evaporation were identified as common denominators within the Central American Dry Corridor. Groundwater and surface water isotope ratios depicted the strong orographic separation into the Caribbean and Pacific domains, mainly induced by the governing moisture transport from the Caribbean Sea, complex rainfall producing systems across the N-S mountain range, and the subsequent mixing with local evapotranspiration, and, to a lesser degree, the eastern Pacific Ocean fluxes. Groundwater recharge was characterized by a) depleted recharge in highland areas (72.3%), b) rapid recharge via preferential flow paths (13.1%), and enriched recharge due to near-surface secondary fractionation (14.6%). Median recharge elevation ranged from 1,104 to 1,979 m asl. These results are intended to enhance forest conservation practices, inform water protection regulations, and facilitate water security and sustainability planning in the Central American Isthmus.

Endotoxins are considered as the major contributors to the pyrogenic response observed with contaminated pharmaceutical products. Recombinant biopharmaceutical products are manufactured using living organisms, including gram-negative bacteria. Upon the death of a gram-negative bacteria, endotoxins (also known as lipopolysaccharides; LPS) in the outer cell membrane are released into the lysate where it can interact with and form bonds with biomolecules, including target therapeutic compounds. Endotoxin contamination of biologic products may also occur through water, raw materials such as excipients, media, additives, sera, equipment, containers closure systems, and expression systems used in manufacturing. The manufacturing process is therefore in critical need to reduce and remove endotoxins by monitoring raw materials and in-process intermediates at critical steps, in addition to final drug product release testing. In this review, a discussion regarding the progression of endotoxin detection techniques, from crude to refined are presented. We provide a brief overview of the upstream processed used to manufacture therapeutic products and then discuss various downstream purification techniques widely used to purify the products off endotoxins. Finally, we investigate the effectiveness of endotoxin purification processes, both from a perspective of precision as well as cost-effectiveness.

Rationale, aims and objectives The main purpose of this paper is to measure the efficiency and ranking of medical diagnostic laboratories by applying a Network Data Envelopment Analysis. Methods In this study, each medical diagnostic laboratory is considered as a decision making unit (DMU) and a network data envelopment analysis (NDEA) model is utilized to calculate the efficiency of each medical diagnostic laboratory. Therefore, we design a series four-stage system composed of three main laboratory processes (the pre-test process, the test process and the post-test process). We also consider sustainability criteria in order to cover social, economic, and environmental problems of health care organizations. Results The results show that three of the 22 considered laboratories are efficient. Therefore, the network DEA approach can lead to performance scores and ultimately real ranking. Also, the average efficiency scores show that the decrease of the reception unit’s efficiency results in a decrease of the efficiency of each laboratory. Therefore, the laboratories can increase the number of patients. Along with the intermediate values of the reception unit and the sampling unit, the efficiency of the reception unit increases, which results in an increase for the overall efficiency of each laboratory. Conclusion The proposed model can appropriately help the administrators and managers to identify inefficient units in their laboratory and ultimately improve the laboratory performance.

Rationale, aims and objectives Creating networked business models is one of the innovative approaches that have the ability and potential for meeting market needs. The purpose of this study is to provide a decision making model for a fair profit sharing among the members of a diagnostic laboratory network while providing a distinctive value for the patients. Methods To identify the members of the network of laboratories, a suitable approach to calculate members’ efficiency scores is proposed. Then, the network members are classified into three groups based on their performance scores. The three groups help administrators identify eligible members, members who need to improve their performance in order to meet the minimum requirements, and members who do not qualify for admission to the network. Since the performance of the members should play a significant role in the fair profit sharing mechanism, the fair allocation of profits among network members is done by the use of Shapely’s value based on the efficiency scores of members. Results The results show that for such a fair mechanism, the efficiency and sample size (the number of samples (blood, urine) taken from the patients by the laboratories), as the two effective factors, have a decisive role in the share of profit of laboratory units of the network. In the Laboratory Services Network, members receive a number of samples according to their performance. As a result, the sample size received has a direct impact on the net income of each member. Conclusion In conclusion, it is evident that the use of Shapely value may help managers in the process of sharing profits among network members in a fair way, thereby improving network performance. In this way, incentive strategies may be created for the members of the network and long-term survival of the network may be achieved.

Building on a previous work, pseudopotential sets are developed and tested for a variety of \(sp^2\) and \(sp^3\) carbon fragments. These fragments contain only one or two explicit protons and electrons, and make use of non-atom-centred potentials. They are tested with Density Functional Theory calculations in a selection of chemical environments in which several physical characteristics, including orbital and first ionisation energies, are found to be well-reproduced. They are then employed in the reproduction of molecular absorption spectra for large organic molecules and carbon allotropes, and are found to recreate both absorption and ECD spectra to a high accuracy. They are also found significantly to increase the computational efficiency of TDDFT calculations in which they are used.

Underpinnings of the distribution of allopolyploid species (hybrids with duplicated genome) along spatial and ecological gradients are elusive. As allopolyploid speciation combines the range of genetic and ecological characteristics of divergent diploids, allopolyploids initially show their additivity and are predicted to evolve differentiated ecological niches to establish in face of their competition. Here, we use four diploid wild wheats that differentially combined into four independent allopolyploid species to test for such additivity and assess the impact of ecological constraints on species ranges. Divergent genetic variation from diploids being fixed in heterozygote allopolyploids supports their genetic additivity. Spatial integration of comparative phylogeography and modeling of climatic niches supports ecological additivity of locally adapted diploid progenitors into allopolyploid species which subsequently colonized wide ranges. Allopolyploids fill suitable range to a larger extent than diploids and conservative evolution following the combination of divergent species appears to support their expansion under environmental changes.

Ecological processes in food webs depend on species interactions. By identifying broad-scaled interaction patterns, important information on species ecological roles may be revealed. Here, we use the group model to examine how spatial resolution and proximity influence the group structure. We examine a dataset from the Barents Sea, with species occurrences for both the whole region and 25 subregions. Specifically, we test how the group structure in the networks differ comparing i) the regional metaweb to subregions and ii) subregion to subregion. We find that more than half the species in the metaweb change groups when compared to subregions. Between subregions, networks with similar group structure are usually spatially related. Interestingly, although species overlap is important for similarity in group structure, there are notable exceptions. Our results highlight that species ecological roles differ depending on fine-scaled differences in patterns of interactions, and that local network characteristics are important to consider.

We have developed a new database of structures and bond energies of 45 noble-gas containing molecules. The structures were calculated by CCSD(T)/aug-cc-pVTZ methods and the bond energies were obtained using CCSD(T)/CBS (complete basis set) method. Many wavefunction-based and density functional theory methods have been benchmarked against the 45 accurate bond energies. Our result showed that the MPW1B95, B2GP-PLYP, and DSD-BLYP functionals with the aug-cc-pVTZ basis set excel on predicting the bond energies of the noble-gas molecules with MUEs (mean unsigned errors) of 1.5-1.9 kcal/mol. When combinations of Dunning’s basis sets are used, the MPW1B95, MPW1PW91, and B2GP-PLYP functional give significantly lower MUEs of 1.1-1.3 kcal/mol. Doubly hybrid methods using B2GP-PLYP and DSD-BLYP functionals and MP2 calculation also provide satisfactory accuracy with MUEs of 1.3-1.4 kcal/mol. If the noble-gas bond energies and the total atomization energies of a group of 109 main-group molecules are considered at the same time, the MPW1B95/aug-cc-pVTZ single-level method (MUE = 2.7 kcal/mol) and the B2GP-PLYP functional with combinations of basis sets (MUEs = 1.8 kcal/mol) give the overall best result.