On the prediction by density functional theory of entropies in solution within implicit solvation models.

Context: Entropies are fundamental contributions to Gibbs energies that carry important chemical information, in particular when investigating reaction mechanisms. However, evaluating them in solution is far from being straightforward. In this paper, we focus on its evaluation within the framework of implicit solvation models.

Dramatic changes in mitochondrial subcellular location and morphology accompany activation of the CO concentrating mechanism.

Dynamic changes in intracellular ultrastructure can be critical for the ability of organisms to acclimate to environmental conditions. Microalgae, which are responsible for ~50% of global photosynthesis, compartmentalize their Ribulose 1,5 Bisphosphate Carboxylase/Oxygenase (Rubisco) into a specialized structure known as the pyrenoid when the cells experience limiting CO conditions; this compartmentalization is a component of the CO Concentrating Mechanism (CCM), which facilitates photosynthetic CO fixation as environmental levels of inorganic carbon (Ci) decline. Changes in the spatial distribution of mitochondria in green algae have also been observed under CO limitation, although a role for this reorganization in CCM function remains unclear.

Illuminating microbial mat assembly: Cyanobacteria and Chloroflexota cooperate to structure light-responsive biofilms.

Microbial mats are stratified communities often dominated by unicellular and filamentous phototrophs within an exopolymer matrix. It is challenging to quantify the dynamic responses of community members in situ as they experience steep gradients and rapid fluctuations of light. To address this, we developed a binary consortium using two representative isolates from hot spring mats: the unicellular oxygenic phototrophic cyanobacterium Synechococcus OS-B' (Syn OS-B') and the filamentous anoxygenic phototroph Chloroflexus MS-CIW-1 (Chfl MS-1).

Predicting redox potentials by graph-based machine learning methods.

The evaluation of oxidation and reduction potentials is a pivotal task in various chemical fields. However, their accurate prediction by theoretical computations, which is a complementary task and sometimes the only alternative to experimental measurement, may be often resource-intensive and time-consuming. This paper addresses this challenge through the application of machine learning techniques, with a particular focus on graph-based methods (such as graph edit distances, graph kernels, and graph neural networks) that are reviewed to enlighten their deep links with theoretical chemistry.

Exchange-correlation effects in interatomic energies for pure density functionals and their application to the molecular energy prediction.

In this proof-of-concept paper, we show how exchange-correlation effects can be simply recovered for interatomic energies within the interacting quantum atoms decomposition when local, gradient generalized, or meta-gradient generalized approximations are used in density functional theory (DFT) calculations. We also demonstrate how inhomogeneity and non-local effects can be introduced even from a pure local scheme, without resorting to any orbital information. Finally, we provide numerical evidence on a database of selected energetic molecules that this decomposition scheme can be efficiently used to build accurate models for the prediction of molecular energies from an initial "cheap" DFT calculation.

Determining the Factors Accounting for Reaction Selectivity: A Relative Energy Gradient - Interacting Quantum Atoms and Natural Bonding Orbitals Study.

Identifying the main physicochemical properties accounting for the course of a reaction is of utmost importance to rationalize chemical syntheses. To this aim, the relative energy gradient (REG) method is an appealing approach because it is an unbiased and automatic process to extract the most relevant pieces of energy information. Initially formulated within the interacting quantum atoms (IQA) framework for a single reaction, here we extend the REG method to natural bond orbitals (NBO) analysis and to the case of two competitive processes.

Dramatic Changes in Mitochondrial Subcellular Location and Morphology Accompany Activation of the CO Concentrating Mechanism.

Dynamic changes in intracellular ultrastructure can be critical for the ability of organisms to acclimate to environmental conditions. Microalgae, which are responsible for ~50% of global photosynthesis, compartmentalize their Rubisco into a specialized structure known as the pyrenoid when the cells experience limiting CO conditions; this compartmentalization appears to be a component of the CO Concentrating Mechanism (CCM), which facilitates photosynthetic CO fixation as environmental levels of inorganic carbon (Ci) decline. Changes in the spatial distribution of mitochondria in green algae have also been observed under CO limiting conditions, although a role for this reorganization in CCM function remains unclear.

Familial and Social Implications of Breast and Gynaecological cancer in Kerala, India.

Background: Due to the paucity of reliable data to determine the components of family-based comprehensive care for cancer in India, we explored the familial implications of gynaecological and breast cancer diagnosis and treatment through a mixed-method study.

Methods: The mixed method study included 130 women aged above 18 with a confirmed diagnosis of gynaecological or breast cancer recruited from three selected tertiary hospitals in Kerala, India. Information on quality of life (36-Item Short Form Survey (SF-36)), psychological distress (distress thermometer), and the familial, interpersonal, social, and community impacts of cancer (semi-structured interview guide) were elicited.

Commensal protists in reptiles display flexible host range and adaptation to ectothermic hosts.

Environmental factors like climate change and captive breeding can impact the gut microbiota and host health. Therefore, conservation efforts for threatened species may benefit from understanding how these factors influence animal microbiomes. Parabasalid protists are members of the mammalian microbiota that can modulate the immune system and impact susceptibility to infections.

Aza-Michael Addition in Explicit Solvent: A Relative Energy Gradient-Interacting Quantum Atoms Study.

Aza-Michael additions are key reactions in organic synthesis. We investigate, from a theoretical and computational point of view, several examples ranging from weak to strong electrophiles in dimethylsulfoxide treated as explicit solvent. We use the REG-IQA method, which is a quantum topological energy decomposition (Interacting Quantum Atoms, IQA) coupled to a chemical-interpretation calculator (Relative Energy Gradient, REG).

Top of the podium, at what cost? injuries in female international elite climbers.

Objectives: Competitive sport climbing has made its way to the Olympic stage. This prestige has brought about route setting and training alterations which presumably affect injury epidemiology. Most of the climbing injury literature contains male climbers and lacks high performing athletes.

Commensal protists in reptiles display flexible host range and adaptation to ectothermic hosts.

Parabasalid protists recently emerged as keystone members of the mammalian microbiota with important effects on their host's health. However, the prevalence and diversity of parabasalids in wild reptiles and the consequences of captivity and other environmental factors on these symbiotic protists are unknown. Reptiles are ectothermic, and their microbiomes are subject to temperature fluctuations, such as those driven by climate change.

The incidence and outcomes of high-risk acute coronary syndromes in Western Cape Province, South Africa: A prospective cohort study.

Background: Tygerberg Hospital (TBH) is a tertiary-level hospital in Western Cape Province, South Africa, that provides healthcare to a large low- to middle-income population with services including centralised advanced cardiac care. Acute coronary syndrome (ACS) remains an important cause of death in the region despite a high burden of communicable diseases, including HIV.

Objectives: To describe the incidence of ST-elevation myocardial infarction (STEMI) and high-risk non-ST-elevation ACS (HR-NSTEACS) in the TBH referral network, describe the in-hospital and 30-day mortality of these patients, and identify important high-risk population characteristics.

CryoET reveals organelle phenotypes in huntington disease patient iPSC-derived and mouse primary neurons.

Huntington's disease (HD) is caused by an expanded CAG repeat in the huntingtin gene, yielding a Huntingtin protein with an expanded polyglutamine tract. While experiments with patient-derived induced pluripotent stem cells (iPSCs) can help understand disease, defining pathological biomarkers remains challenging. Here, we used cryogenic electron tomography to visualize neurites in HD patient iPSC-derived neurons with varying CAG repeats, and primary cortical neurons from BACHD, deltaN17-BACHD, and wild-type mice.

Risks and Barriers in Substitute Care for the Children of Parents with Serious Mental Illness: A Mixed-Method Study in Kerala, India.

Background: Mental illness in parents impairs their parenting capability, which has a lifelong detrimental impact on their children's physical and psychological health. In the current Indian context, due to weak social security nets, family is the only plausible intervention to ensure adequate substitute child care. Therefore, this study explores various risk factors and barriers to providing substitute family care.

Comparing the findings and diagnostic sensitivity of cardiovascular magnetic resonance in biopsy confirmed acute myocarditis with infarct-like vs. heart failure presentation.

Background: Cardiovascular magnetic resonance (CMR) is considered the reference imaging modality in providing a non-invasive diagnosis of acute myocarditis (AM), as it allows for the detection of myocardial injury associated with AM. However, the diagnostic sensitivity and pattern of CMR findings appear to differ according to clinical presentation.

Methods: This is a retrospective cross-sectional study.

Effects of widespread community use of face masks on communication, participation, and quality of life in Australia during the COVID-19 pandemic.

The objective was to document the influence of face mask use by other people on communication experiences, participation in activities, and quality of life. Australian adults (n = 665) completed an online survey; 90.8% resided in a state with mandatory mask use outside the home and 44.

Prevalence of amenorrhea in elite female competitive climbers.

Unlabelled: Elite competitive sport climbers exhibit a high strength-to-weight ratio and are reported in the literature to be lighter and leaner than their athletic counterparts. Current research regarding nutrition among climbers is sparse but suggests that they may be at high risk for low energy availability and Relative Energy Deficiency in Sport (RED-S). The prevalence of amenorrhea, one of the primary indicators of RED-S, is unknown in this athletic population.