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Self-consistent field ab initio calculations using a previously published, optimized basis set [J. Chem. Phys. 94 (1991) 6677] and second-order Møller-Plesset (MP2) perturbation theory are used in a study of the ArHCl intermolecular potential. The ab initio results are compared to the recently published H6(4, 3, 0) potential-energy surface [J. Phys. Chem. 96 (1992) 4237]. Good agreement is obtaine
The Protein Ensemble Database (PED) (https://proteinensemble.org), which holds structural ensembles of intrinsically disordered proteins (IDPs), has been significantly updated and upgraded since its last release in 2016. The new version, PED 4.0, has been completely redesigned and reimplemented with cutting-edge technology and now holds about six times more data (162 versus 24 entries and 242 vers
Increased levels of plasma calprotectin are reported in patients with infectious diseases. However, the clinical usefulness of calprotectin as a biomarker to identify patients with infectious diseases in the emergency department (ED) setting has not been investigated. To study the ability of calprotectin to discriminate patients with acute infectious diseases and dyspnea from patients with other c
To increase the understanding of the relationship between structure and function in individuals with damage to the brain from different stages of maturation of the visual system, we examined 16 teenagers and young adults. We used diffusion-weighted magnetic resonance imaging (MRI) and fiber tractography of the optic radiation (OR) and optical coherence tomography (OCT) of the peripapillary retinal
Galectin-8 is a carbohydrate-binding protein that plays a crucial role in tumor progression and metastasis, antibacterial autophagy, modulation of the immune system, and bone remodeling. The design, synthesis, and protein affinity evaluation of a set of C-3 substituted benzimidazole and quinoline d-galactal derivatives identified a d-galactal-benzimidazole hybrid as a selective ligand for the gale
Thermal models and indices integrated into a mobile application could provide relevant information regarding thermal stress and strain to the general public. The aim of the current paper is to validate such a mobile application, ClimApp, to the users needs in the heat. ClimApp combines weather data with personal user data, thermal models and indices to estimate the thermal strain of the user. The
The 2015 Paris Agreement aims to strengthen the global response to climate change, and to maintain an average global temperature well below 2°C, with aspirations toward 1.5°C, by means of balancing sources and sinks of greenhouse gas emissions. Following this, the importance of carbon dioxide removal in global emission pathways has been further emphasized, and Negative Emissions Technologies (NETs
This paper develops a model based on the concept of Positive Mathematical Programming (PMP) that is useful for ex-ante analyses of how policy measures affect commercial fisheries. PMP models are frequently used in agriculture, but rarely for analyzing fisheries. Fisheries often face a large set of constraints such as effort regulations and catch quotas of which some might be binding and others not
Standing wave ambient pressure photoemission spectroscopy (SWAPPS) is a promising method to investigate chemical and potential gradients across solid-vapor and solid-liquid interfaces under close-to-realistic environmental conditions, far away from high vacuum. Until now, these investigations have been performed only near room temperature, but for a wide range of interfacial processes, chief among
The Soil and Water Assessment Tool (SWAT) model has been widely applied for simulating the water cycle and quantifying the influence of climate change and anthropogenic activities on hydrological processes. A major uncertainty of SWAT stems from the poor representation of vegetation dynamics due to the use of a simplistic vegetation growth and development module. Using long-term remote sensing-bas
Mechanical behavior of meniscus can be modeled using constitutive material models of varying complexity, such as isotropic elastic or fibril reinforced poroelastic (FRPE). However, the FRPE material is complex to implement, computationally demanding in 3D geometries, and simulation is time-consuming. Hence, we aimed to quantify the most suitable and efficient constitutive model of meniscus for sim
With the open and big data movement in full swing, data sharing becomes more ubiquitous and more often crosses sectoral boundaries. The promise of data to help address societal issues and foster innovation requires public organizations to work together with businesses and researchers. Data collaboratives whereby actors collaborate to share and use data for public good gain increasing interest. Mos
