A randomized clinical trial to evaluate the effect of post-intensive care multidisciplinary consultations on mortality and the quality of life at 1 year.

Purpose: Critical illness is associated with long-term increased mortality and impaired quality of life (QoL). We assessed whether multidisciplinary consultations would improve outcome at 12 months (M12) after intensive care unit (ICU) discharge.

Methods: We performed an open, multicenter, parallel-group, randomized clinical trial.

pDynamo3 Molecular Modeling and Simulation Program.

pDynamo3 is the first formal version of the Dynamo molecular modeling and simulation library that is written in Python 3. It follows from the previous pDynamo versions written in Python 2, the first of which was released in 2007. Both pDynamo and its predecessor, fDynamo, were designed with the aim of providing easy-to-use and flexible frameworks for performing molecular simulations at an atomistic level with a special emphasis on those employing hybrid quantum chemical and molecular mechanical potential methods.

Density Fitting for QC/MM Interactions.

Density fitting is a standard technique in quantum chemistry as it helps to accelerate certain parts of a calculation, such as the computation of the electron repulsion energy, without significant loss of accuracy. This paper explores the effectiveness of this technique when it is extended to treat interactions with external electrostatic potentials, in particular those that arise from the environment in hybrid quantum chemical/molecular mechanical calculations. It is found that fitted densities are able to well reproduce the energies, forces, and properties obtained using unfitted densities, as long as a suitable operator is employed for the fitting.

Theoretical characterization of the shikimate 5-dehydrogenase reaction from Mycobacterium tuberculosis by hybrid QC/MM simulations and quantum chemical descriptors.

In this study, we have investigated the enzyme shikimate 5-dehydrogenase from the causative agent of tuberculosis, Mycobacterium tuberculosis. We have employed a mixture of computational techniques, including molecular dynamics, hybrid quantum chemical/molecular mechanical potentials, relaxed surface scans, quantum chemical descriptors and free-energy simulations, to elucidate the enzyme's reaction pathway. Overall, we find a two-step mechanism, with a single transition state, that proceeds by an energetically uphill hydride transfer, followed by an energetically downhill proton transfer.

Protein Backbone and Average Particle Dynamics in Reconstituted Discoidal and Spherical HDL Probed by Hydrogen Deuterium Exchange and Elastic Incoherent Neutron Scattering.

Lipoproteins are supramolecular assemblies of proteins and lipids with dynamic characteristics critically linked to their biological functions as plasma lipid transporters and lipid exchangers. Among them, spherical high-density lipoproteins are the most abundant forms of high-density lipoprotein (HDL) in human plasma, active participants in reverse cholesterol transport, and associated with reduced development of atherosclerosis. Here, we employed elastic incoherent neutron scattering (EINS) and hydrogen-deuterium exchange mass spectrometry (HDX-MS) to determine the average particle dynamics and protein backbone local mobility of physiologically competent discoidal and spherical HDL particles reconstituted with human apolipoprotein A-I (apoA-I).

Epidemiological characteristics of cryptococcal meningoencephalitis associated with Cryptococcus neoformans var. grubii from HIV-infected patients in Madagascar: A cross-sectional study.

Cryptococcal meningoencephalitis (CM) remains the most prevalent invasive fungal infection worldwide. The main objective of this study was to describe the prevalence of CM and cryptococcal infection in HIV-infected patients in Madagascar. The secondary objectives were to assess the adjusted prevalence of CM according to clinical presentation and patient characteristics, to determine crude 90-day survival according to cryptococcal antigen (CrAg) status and CM, and to identify the genotypes of Cryptococcus clinical isolates.

Prevalence of Metabolic Syndrome and Associated Factors in a Cohort of Individuals With Treatment-Resistant Depression: Results From the FACE-DR Study.

Background: The aim of this study was to estimate the prevalence of metabolic syndrome (MetS) and its components in a cohort of French patients with treatment-resistant depression (TRD) and to determine correlations with sociodemographic, clinical, and treatment-related factors.

Methods: From 2012 to 2018, 205 patients who met DSM-IV criteria for major depressive episode with moderate-to-severe symptoms (Montgomery-Asberg Depression Rating Scale score ≥ 20), and at least Stage II resistance according to Thase and Rush criteria were enrolled in the FondaMental Advanced Centers of Expertise in Resistant Depression (FACE-DR) cohort. Data on sociodemographic and clinical characteristics, lifestyle information, and treatment and comorbidities were collected, and a blood sample was drawn.

Evolution of folate biosynthesis and metabolism across algae and land plant lineages.

Tetrahydrofolate and its derivatives, commonly known as folates, are essential for almost all living organisms. Besides acting as one-carbon donors and acceptors in reactions producing various important biomolecules such as nucleic and amino acids, as well as pantothenate, they also supply one-carbon units for methylation reactions. Plants along with bacteria, yeast and fungi synthesize folates de novo and therefore constitute a very important dietary source of folates for animals.

Outcomes for bipolar patients assessed in the French expert center network: A 2-year follow-up observational study (FondaMental Advanced Centers of Expertise for Bipolar Disorder [FACE-BD]).

Objective: A new health care system for patients with bipolar disorders was established in France under the auspices of Fondation FondaMental, based on thorough clinical assessment of patients and on close collaborations between expert centers and referring practitioners. We report the results of outcomes after 2 years of observational follow-up of adult patients assessed within the network.

Method: A total of 984 patients were included in the study.

Dihydrofolate Reductase/Thymidylate Synthase Fine-Tunes the Folate Status and Controls Redox Homeostasis in Plants.

Folates (B9 vitamins) are essential cofactors in one-carbon metabolism. Since C1 transfer reactions are involved in synthesis of nucleic acids, proteins, lipids, and other biomolecules, as well as in epigenetic control, folates are vital for all living organisms. This work presents a complete study of a plant (dihydrofolate reductase-thymidylate synthase) gene family that implements the penultimate step in folate biosynthesis.

Sleep quality, chronotype and metabolic syndrome components in bipolar disorders during the remission period: Results from the FACE-BD cohort.

Data on sleep or circadian abnormalities and metabolic disturbances in euthymic bipolar disorders are scarce and based on small sample sizes. The aim of this study was to explore the associations between sleep disturbances, chronotype and metabolic components in a large sample of euthymic patients with bipolar disorders (BD). From 2009 to 2015, 752 individuals with bipolar disorders from the FACE-BD cohort were included and assessed for sleep quality, chronotype and metabolic components.

Phytoavailability of Cr in Silene vulgaris: The role of soil, plant genotype and bacterial rhizobiome.

Understanding the metal behavior at the soil-root interface is of utmost significance for a successful implementation of phytoremediation. In this study, we investigated the differences in chromium (Cr) uptake, chemical changes in soil solution and the shifts in rhizosphere bacterial communities of two genotypes of Silene vulgaris (SV21, SV38) with different tolerance to Cr. A greenhouse experiment was performed in two soils that differed on pH and organic matter (OM) content.

Cognitive profiles in euthymic patients with bipolar disorders: results from the FACE-BD cohort.

Objectives: Although cognitive deficits are a well-established feature of bipolar disorders (BD), even during periods of euthymia, little is known about cognitive phenotype heterogeneity among patients with BD.

Methods: We investigated neuropsychological performance in 258 euthymic patients with BD recruited via the French network of expert centers for BD. We used a test battery assessing six domains of cognition.

An Algorithm for Adaptive QC/MM Simulations.

An algorithm is proposed for the simulation of molecular systems with hybrid quantum chemical (QC) and molecular mechanical (MM) potentials that permits the adaptive partitioning of the atoms in the system between QC and MM regions. In contrast to existing methods, the algorithm requires only a single QC calculation of the QC/MM system per energy calculation and yet has consistent energy and forces, which makes it suitable for geometry optimizations and molecular dynamics calculations within the microcanonical ensemble, in addition to other types of simulation. This article describes the algorithm and its implementation, presents some simple test cases with both semiempirical and density functional theory QC/MM potentials, and discusses perspectives for future work.

Norovirus RNA-dependent RNA polymerase: A computational study of metal-binding preferences.

Norovirus (NV) RNA-dependent RNA polymerase (RdRP) is essential for replicating the genome of the virus, which makes this enzyme a key target for the development of antiviral agents against NV gastroenteritis. In this work, a complex of NV RdRP bound to manganese ions and an RNA primer-template duplex was investigated using X-ray crystallography and hybrid quantum chemical/molecular mechanical simulations. Experimentally, the complex crystallized in a tetragonal crystal form.

Catalytic Mechanism of Peptidoglycan Deacetylase: A Computational Study.

Bacterial peptidoglycan deacetylase enzymes are potentially important targets for the design of new drugs. In pathogenic bacteria, they modify cell-wall peptidoglycan by removing the acetyl group, which makes the bacteria more resistant to the host's immune response and other forms of attack, such as degradation by lysozyme. In this study, we have investigated the mechanism of reaction of acetyl removal from a model substrate, the N-acetylglucosamine/N-acetylmuramic acid dimer, by peptidogylcan deacetylase from Helicobacter pylori.

Squeezed helical elastica.

We theoretically study the conformations of a helical semi-flexible filament confined to a flat surface. This squeezed helix exhibits a variety of unexpected shapes resembling circles, waves or spirals depending on the material parameters. We explore the conformation space in detail and show that the shapes can be understood as the mutual elastic interaction of conformational quasi-particles.

Neurovascular complications following carotid body paraganglioma resection.

Objective: The present consecutive case series reports our experience in the management of carotid body paraganglioma and aims to assess whether the Shamblin classification or tumor size are predictive of early and late postoperative neurovascular complications.

Material And Methods: A retrospective study included 54 carotid body tumor resections in 49 patients, between 1980 and 2011. Data comprised early (<1month) and late (18 months) postoperative neurovascular complications.

The prominent role of serotonergic degeneration in apathy, anxiety and depression in de novo Parkinson's disease.

SEE SCHRAG AND POLITIS DOI101093/AWW190 FOR A SCIENTIFIC COMMENTARY ON THIS ARTICLE: Apathy, which can occur separately or in combination with depression and anxiety, is one of the most frequently encountered neuropsychiatric symptoms in Parkinson's disease. Pathophysiological evidence suggests that parkinsonian apathy is primarily due to a mesolimbic dopaminergic denervation, but the role of the serotonergic alteration has never been examined, despite its well-known involvement in the pathogenesis of depression and anxiety. To fill this gap, we address here the pure model of de novo Parkinson's disease, without the confounding effects of antiparkinsonian treatment.

Different genotypes of Silene vulgaris (Moench) Garcke grown on chromium-contaminated soils influence root organic acid composition and rhizosphere bacterial communities.

Plant-microbe interactions are considered to be important processes determining the efficiency of phytoremediation of heavy metal-contaminated soils. However, relatively little is known about how these interactions are influenced by chromium (Cr) contamination. The effect of Cr stress on metal uptake, root organic acid composition, and rhizosphere bacterial communities was studied using two genotypes of the metallophyte Silene vulgaris, which have shown different tolerance to Cr(VI).

Whole Rye Consumption Improves Blood and Liver n-3 Fatty Acid Profile and Gut Microbiota Composition in Rats.

Background: Whole rye (WR) consumption seems to be associated with beneficial health effects. Although rye fiber and polyphenols are thought to be bioactive, the mechanisms behind the health effects of WR have yet to be fully identified. This study in rats was designed to investigate whether WR can influence the metabolism of n-3 and n-6 long-chain fatty acids (LCFA) and gut microbiota composition.

Thyroglossal duct surgery. Sistrunk procedure.

Midline cysts of the neck are the most common congenital malformations of the neck. They arise along the thyroglossal duct. The presence of a fistula is the result of either spontaneous (suppuration) or surgical fistulisation (simple incision or incomplete excision).

Balance between climate change mitigation benefits and land use impacts of bioenergy: conservation implications for European birds.

Both climate change and habitat modification exert serious pressure on biodiversity. Although climate change mitigation has been identified as an important strategy for biodiversity conservation, bioenergy remains a controversial mitigation action due to its potential negative ecological and socio-economic impacts which arise through habitat modification by land-use change. While the debate continues, the separate or simultaneous impacts of both climate change and bioenergy on biodiversity have not yet been compared.