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Molecular dynamics (MD) simulations are a powerful approach to studying the structure and dynamics of proteins related to health and disease. Advances in the MD field allow modeling proteins with high accuracy. However, modeling metal ions and their interactions with proteins is still challenging. NPL4 is a zinc-binding protein and works as a cofactor for p97 to regulate protein homeostasis. NPL4
Klebsiella pneumoniae and Pseudomonas aeruginosa are two leading causes of burn and wound infections, pneumonia, urinary tract infections, and more severe invasive diseases, which are often multidrug resistant (MDR) or extensively drug resistant. Due to this, it is critical to discover alternative antimicrobials, such as bacteriophage lysins, against these pathogens. Unfortunately, most lysins tha
Designing a hole-transport material (HTM) that guarantees effective hole transport while self-assembling at the perovskite|HTM interface with the formation of an ordered interlayer, has recently emerged as a promising strategy for high-performance and stable perovskite solar cells (PSCs). Hydrogen bonding (HB) is a versatile multi-functional tool for the design of small molecular HTMs. However, to
Background: Preoperative inflammation might cause and also be a marker for anastomotic leakage after anterior resection for rectal cancer. Available biomarker indices such as the modified Glasgow Prognostic Score (mGPS) or the C-reactive protein-to-albumin ratio (CAR) may be clinically useful for leakage assessment. Methods: Patients who underwent anterior resection for rectal cancer during 2014–2
The quality of student-teacher classroom interactions is important to learning, belonging, and success, particularly for students from groups that have been historically excluded from or marginalized in higher education. The literature commonly asserts that one necessary part of high-quality educational interactions (whether in person or online) is trust, but several scholars note that trust has n
The Dynamic Collections project is an ongoing initiative pursued by the Visual Computing Lab ISTI-CNR in Italy and the Lund University Digital Archaeology Laboratory-DARKLab, Sweden. The aim of this project is to explore the possibilities offered by a deep, structured interaction with a large set of digital replicas of archeological artefacts. The project developed and deployed a web-based platfor
The global agri-food system accounts for about 37% of total annual greenhouse gas (GHG) emissions, and the agri-food Small and Medium Enterprises (SMEs) share is quite significant. Therefore, it has created an urgency for GHG reporting and management improvements. However, most tools available for GHG accounting are complex to utilize and expensive for SMEs to access. The methodology adopted in th
We present the application of two fibre-optic-coupled time-resolved spectrofluorometers and a compact steady-state diffuse reflected light/fluorescence spectrometer to in vivo and ex vivo studies of skin cancer and osteoarthritis. In a clinical study of skin cancer, 27 lesions on 25 patients were investigated in vivo before surgical excision of the region measured. Preliminary analysis reveals a s
Introduction: The ableist rhetoric around sexuality in disability services and beyond can hinder subjective sexual expression and have a powerful impact on health, self-esteem, and everyday life through internalized ableism, structural marginalization, and interpersonal discrimination. The aim of this study was to explore the ableist rhetoric of sexuality and its impact on sexual scripting for peo
A novel super-macroporous monolithic composite cryogel was prepared by embedding macroporous cellulose beads into poly(hydroxyethyl methacrylate) cryogel. The cellulose beads were fabricated by using a microchannel liquid-flow focusing and cryopolymerization method, while the composite cryogel was prepared by cryogenic radical polymerization of the hydroxyethyl methacrylate monomer with poly(ethyl
Co-flowering plant species commonly share flower visitors, and thus have the potential to influence each other's pollination. In this study we analysed 750 quantitative plant-pollinator networks from 28 studies representing diverse biomes worldwide. We show that the potential for one plant species to influence another indirectly via shared pollinators was greater for plants whose resources were mo
A search for diphoton events with large missing transverse energy is presented. The data were collected with the ATLAS detector in proton-proton collisions at root s = 7 TeV at the CERN Large Hadron Collider and correspond to an integrated luminosity of 3: 1 pb(-1). No excess of such events is observed above the standard model background prediction. In the context of a specific model with one univ
The aim of this prospective substudy was to estimate the cost-effectiveness of treating paroxysmal atrial fibrillation (AF) with radiofrequency catheter ablation (RFA) compared with antiarrhythmic drugs (AADs) as first-line treatment.
Thrips (Thysanoptera) are tiny insects that produce anal secretions whenthreatened. Several studies have shown that, depending on the species,the droplets may contain alarm pheromones and/or repellents againstenemies. In the eusocial gall-inducing thrips Kladothrips intermedius bothlarvae and adults produce such droplets. There are two castes of adults inthis species, soldiers (the sub-fertile and
The first measurement of neutron emission in electromagnetic dissociation of Pb-208 nuclei at the LHC is presented. The measurement is performed using the neutron zero degree calorimeters of the ALICE experiment, which detect neutral particles close to beam rapidity. The measured cross sections of single and mutual electromagnetic dissociation of Pb nuclei at root s(NN) = 2.76 TeV with neutron emi
To investigate and describe the content, dissemination and effects of case management interventions for informal caregivers of older adults, focusing on outcomes related to patients' activities of daily living, nutrition assessment, pain measurement, depression, length of stay and to caregivers' satisfaction and difficulties.
We here suggest and test a new method to obtain stable energies in proteins for charge-neutral reactions by running large quantum mechanical (QM) calculations on structures obtained by combined QM and molecular mechanics (QM/MM) geometry optimisation on several snapshots from molecular dynamics simulations. As a test case, we use a proton transfer between a metal-bound cysteine residue and a secon
The ATLAS detector at the Large Hadron Collider is used to search for high-mass resonances decaying to dielectron or dimuon final states. Results are presented from an analysis of proton-proton (pp) collisions at a center-of-mass energy of 8 TeV corresponding to an integrated luminosity of 20.3 fb(-1) in the dimuon channel. A narrow resonance with Standard Model Z couplings to fermions is excluded
