Impact of food swap recommendations on dietary choices in an online supermarket: A randomized controlled trial.

One novel strategy to shift food choices in digital shopping environments is to automatically recommend healthier alternatives when an unhealthy choice is made. However, this raises the question which alternative products to recommend. This study assesses 1) whether healthier food swap recommendations are effective, even though the unhealthy choice was made in the presence of visible FOP nutrition labels, and 2) how the similarity of the alternatives influences the acceptance of food swap recommendations.

Initial Recognition and Attachment of the Zika Virus to Host Cells: A Molecular Dynamics and Quantum Interaction Approach.

The zika virus (ZIKV), transmitted to humans from the bites of Aedes Aegypti and Aedes Albopictus mosquitoes produces Zika fever and neurodegenerative disorders that despite affecting millions of people, most recently in Africa and the Americas, has been declared a neglected tropical disease by the World Health Organization. In this work, atomistic molecular dynamics simulations followed by rigorous analysis of the intermolecular interactions reveal crucial aspects of the initial virus⋯cell molecular recognition and attachment, events that trigger the infectious cycle. Previous experimental studies have shown that Dermatan Sulfate (DS) and Chondroitin Sulfate A (CSA), two glycosaminoglycans which are actually epimers to each other and that are structural constituents of receptors expressed in cell membranes, are the preferred anchorage sites, with a marked preference for DS.

Accurate physics-based digital reproduction of effect coatings.

We built an improved 3D rendering framework to accurately visualize the complete appearance of effect coatings, including metallic effects, sparkle and iridescence. Spectral reflectance measurements and sparkle indexes from a commercially available multi-angle spectrophotometer (BYKmac-i) were used together with physics-based approaches, such as flake-based reflectance models, to implement efficiently the appearance reproduction from a small number of bidirectional measurement geometries. With this rendering framework, we rendered a series of effect coating samples on an iPad display, simulating how these samples would be viewed inside a Byko-spectra effect light booth.

Application of ensemble pharmacophore-based virtual screening to the discovery of novel antimitotic tubulin inhibitors.

Tubulin is a well-validated target for herbicides, fungicides, anti-parasitic, and anti-tumor drugs. Many of the non-cancer tubulin drugs bind to its colchicine site but no colchicine-site anticancer drug is available. The colchicine site is composed of three interconnected sub-pockets that fit their ligands and modify others' preference, making the design of molecular hybrids (that bind to more than one sub-pocket) a difficult task.

Visual validation of the appearance of chromatic objects rendered from spectrophotometric measurements.

We validate a physically based and spectral rendering framework with improved color reproduction. With a recently developed model, we take into account both the colorimetric specifications of the rendering display as well as the spectral and angular characteristics of lighting and also the spectral reflectance of the objects. Therefore, it should provide much better color reproduction than those based on the common standard red, green, blue (sRGB) color space.

Computational Evaluation of Interaction Between Curcumin Derivatives and Amyloid-β Monomers and Fibrils: Relevance to Alzheimer's Disease.

Background: The most important hallmark in the neuropathology of Alzheimer's disease (AD) is the formation of amyloid-β (Aβ) fibrils due to the misfolding/aggregation of the Aβ peptide. Preventing or reverting the aggregation process has been an active area of research. Naturally occurring products are a potential source of molecules that may be able to inhibit Aβ42 peptide aggregation.

In silico discovery and biological validation of ligands of FAD synthase, a promising new antimicrobial target.

New treatments for diseases caused by antimicrobial-resistant microorganisms can be developed by identifying unexplored therapeutic targets and by designing efficient drug screening protocols. In this study, we have screened a library of compounds to find ligands for the flavin-adenine dinucleotide synthase (FADS) -a potential target for drug design against tuberculosis and pneumonia- by implementing a new and efficient virtual screening protocol. The protocol has been developed for the in silico search of ligands of unexplored therapeutic targets, for which limited information about ligands or ligand-receptor structures is available.

Flexi-pharma: a molecule-ranking strategy for virtual screening using pharmacophores from ligand-free conformational ensembles.

Computer-aided strategies are useful for reducing the costs and increasing the success-rate in drug discovery. Among these strategies, methods based on pharmacophores (an ensemble of electronic and steric features representing the target active site) are efficient to implement over large compound libraries. However, traditional pharmacophore-based methods require knowledge of active compounds or ligand-receptor structures, and only few ones account for target flexibility.

Exploring the Activation Mechanism of the mGlu5 Transmembrane Domain.

As a class C GPCR and regulator of synaptic activity, mGlu5 is an attractive drug target, potentially offering treatment for several neurologic and psychiatric disorders. As little is known about the activation mechanism of mGlu5 at a structural level, potential of mean force calculations linked to molecular dynamics simulations were performed on the mGlu5 transmembrane domain crystal structure to explore various internal mechanisms responsible for its activation. Our results suggest that the hydrophilic interactions between intracellular loop 1 and the intracellular side of TM6 have to be disrupted to reach a theoretically active-like conformation.

A validated survey to measure household food waste.

To assess household food waste in large-scale studies with the aim to understand differences in food waste levels between households, surveys are often employed. Yet, survey measures rely on people's awareness of their own food waste levels, draw upon their memory of instances of food waste, and can be subject to social desirability. Therefore, existing survey measures may not be optimal in measuring household food waste.

Comparing wasted apples and oranges: An assessment of methods to measure household food waste.

Food waste has become a global concern in recent years, especially the household food waste that is generated in the developed world. Multiple methods to measure household food waste have been proposed, but little is known about their validity. Five methods are selected and investigated empirically: survey questions about general food waste over a non-specified period of time, diaries, photo coding, kitchen caddies, and pre-announced survey questions regarding a specific time period.

Exponential consensus ranking improves the outcome in docking and receptor ensemble docking.

Consensus-scoring methods are commonly used with molecular docking in virtual screening campaigns to filter potential ligands for a protein target. Traditional consensus methods combine results from different docking programs by averaging the score or rank of each molecule obtained from individual programs. Unfortunately, these methods fail if one of the docking programs has poor performance, which is likely to occur due to training-set dependencies and scoring-function parameterization.

Farm-level risk factors for bovine mastitis in Dutch automatic milking dairy herds.

Automatic milking systems (AMS) are installed on a growing number of dairy farms worldwide. Management to support good udder health might be different on farms with an AMS compared with farms milking with a conventional milking system, as risk factors for mastitis on farms using an AMS may differ. The aim of this study was to identify farm level factors associated with mastitis on Dutch dairy farms using an AMS.

Entropy drives the insertion of ibuprofen into model membranes.

Understanding the migration of exogenous molecules to the interior of cell membranes is of pivotal importance to the design of new drugs and to the improvement of the capabilities of existing ones. This research dissects, from a molecular perspective, using classical molecular dynamics, the thermodynamic factors driving the insertion of ibuprofen into a model phosphatidylcholine membrane in an aqueous environment. We suggest an analysis of the insertion path that focuses on the net resulting force acting on the tertiary drug/water/membrane system; this allows us to understand the opposition that ibuprofen has to overcome as it inserts into the membrane.

The Dimer-of-Trimers Assembly Prevents Catalysis at the Transferase Site of Prokaryotic FAD Synthase.

Flavin mononucleotide (FMN) and flavin-adenine dinucleotide (FAD) are essential flavoprotein cofactors. A riboflavin kinase (RFK) activity catalyzes riboflavin phosphorylation to FMN, which can then be transformed into FAD by an FMN:adenylyltransferase (FMNAT) activity. Two enzymes are responsible for each one of these activities in eukaryotes, whereas prokaryotes have a single bifunctional enzyme, FAD synthase (FADS).

Food choice motives, attitude towards and intention to adopt personalised nutrition.

Objective: The present study explored associations between food choice motives, attitudes towards and intention to adopt personalised nutrition, to inform communication strategies based on consumer priorities and concerns.Design/SettingA survey was administered online which included the Food Choice Questionnaire (FCQ) and items assessing attitudes towards and intention to adopt personalised nutrition.

Subjects: Nationally representative samples were recruited in nine EU countries (n 9381).

Discovery of antimicrobial compounds targeting bacterial type FAD synthetases.

The increase of bacterial strains resistant to most of the available antibiotics shows a need to explore novel antibacterial targets to discover antimicrobial drugs. Bifunctional bacterial FAD synthetases (FADSs) synthesise the flavin mononucleotide (FMN) and flavin adenine dinucleotide (FAD). These cofactors act in vital processes as part of flavoproteins, making FADS an essential enzyme.

Providing Personalised Nutrition: Consumers' Trust and Preferences Regarding Sources of Information, Service Providers and Regulators, and Communication Channels.

Background/aims: Personalised nutrition has potential to revolutionise dietary health promotion if accepted by the general public. We studied trust and preferences regarding personalised nutrition services, how they influence intention to adopt these services, and cultural and social differences therein.

Methods: A total of 9,381 participants were quota-sampled to be representative of each of 9 EU countries (Germany, Greece, Ireland, Poland, Portugal, Spain, the Netherlands, the UK, and Norway) and surveyed by a questionnaire assessing their intention to adopt personalised nutrition, trust in service regulators and information sources, and preferences for service providers and information channels.

Beyond upgrading typologies - In search of a better deal for honey value chains in Brazil.

Selection of value chain strategies by development practitioners and value chain participants themselves has been restricted to preset types of upgrading. This paper argues for an extension of the range of strategy solutions to value chains. An empirical application identifies successful strategies for honey value chains in Brazil for 2015-2020.

Improving color reproduction accuracy of a mobile liquid crystal display.

The default method for color representation on displays involves sRGB as device-independent encoding color space. For improving color reproduction accuracy, we develop a device-specific display characterization model for the Apple iPad Air 2. In separate articles, we will evaluate the same method for other devices and for other display technologies.

Willingness to pay for personalised nutrition across Europe.

Background: Personalised nutrition (PN) may promote public health. PN involves dietary advice based on individual characteristics of end users and can for example be based on lifestyle, blood and/or DNA profiling. Currently, PN is not refunded by most health insurance or health care plans.

Spin Densities in Flavin Analogs within a Flavoprotein.

Characterization by electron paramagnetic resonance techniques of several variants of Anabaena flavodoxin, where the naturally occurring FMN cofactor is substituted by different analogs, makes it possible to improve the details of the spin distribution map in the isoallosazine ring in its semiquinone state. The analyzed variants were selected to monitor the effects of intrinsic changes in the flavin ring electronic structure, as well as perturbations in the apoflavodoxin-flavin interaction, on the spin populations. When these effects were analyzed together with the functional properties of the different flavodoxin variants, a relationship between spin population and biochemical parameters, as the reduction potential, could be envisaged.

How color difference formulas depend on reference pairs in the underlying constant stimuli experiment.

For calculating color differences, the CIEDE2000 and CIE94 equations are widely used and recommended. These equations were derived more than a decade ago, based for a large part on the RIT-Dupont set of visual data. This data was collected from a series of psychophysical tests that use the method of constant stimuli.

Structural insights into the synthesis of FMN in prokaryotic organisms.

Riboflavin kinases (RFKs) catalyse the phosphorylation of riboflavin to produce FMN. In most bacteria this activity is catalysed by the C-terminal module of a bifunctional enzyme, FAD synthetase (FADS), which also catalyses the transformation of FMN into FAD through its N-terminal FMN adenylyltransferase (FMNAT) module. The RFK module of FADS is a homologue of eukaryotic monofunctional RFKs, while the FMNAT module lacks homologyto eukaryotic enzymes involved in FAD production.

Helix 3 acts as a conformational hinge in Class A GPCR activation: An analysis of interhelical interaction energies in crystal structures.

A collection of crystal structures of rhodopsin, β2-adrenergic and adenosine A2A receptors in active, intermediate and inactive states were selected for structural and energetic analyses to identify the changes involved in the activation/deactivation of Class A GPCRs. A set of helix interactions exclusive to either inactive or active/intermediate states were identified. The analysis of these interactions distinguished some local conformational changes involved in receptor activation, in particular, a packing between the intracellular domains of transmembrane helices H3 and H7 and a separation between those of H2 and H6.