Improved Description of Environment and Vibronic Effects with Electrostatically Embedded ML Potentials.

Incorporation of environment and vibronic effects in simulations of optical spectra and excited state dynamics is commonly done by combining molecular dynamics with excited state calculations, which allows to estimate the spectral density describing the frequency-dependent system-bath coupling strength. The need for efficient sampling, however, usually leads to the adoption of classical force fields despite well-known inaccuracies due to the mismatch with the excited state method. Here, we present a multiscale strategy that overcomes this limitation by combining EMLE simulations based on electrostatically embedded ML potentials with the QM/MMPol polarizable embedding model to compute the excited states and spectral density of 3-methyl-indole, the chromophoric moiety of tryptophan that mediates a variety of important biological functions, in the gas phase, in water solution, and in the human serum albumin protein.

Estimating the contribution of early and late noise in vision from psychophysical data.

Human performance in psychophysical detection and discrimination tasks is limited by inner noise. It is unclear to what extent this inner noise arises from early noise (e.g.

Comprehensive Sensory Evaluation in Low-Fat Emulsions: A Systematic Review of Diverse Food Applications.

The prevalence of diet-related health issues has driven the demand for healthier food options, particularly those with reduced fat content. This systematic review evaluates the integration of sensory analysis in low-fat emulsion research, highlighting a significant gap in current practices. From an initial pool of 400 articles, 227 unique studies were screened, but only 15 (6.

Guideline: Neurorehabilitation in patients with disorder of consciousness. Recommendations from the Spanish Society of Neurorehabilitation.

Introduction: Clinical practice guidelines in neurorehabilitation for adults with disorders of consciousness by the Spanish Neurorehabilitation Society. This document is based on a review of international clinical practice guidelines published between 2015 and 2022.

Method: A total of 7 articles, corresponding to 5 clinical practice guidelines published between 2015 and 2022, were selected by the group of authors from a pool of 48 bibliographic references extracted from various databases in accordance with predefined search criteria.

Multicenter In-House Evaluation of an Amplicon-Based Next-Generation Sequencing Panel for Comprehensive Molecular Profiling.

Background: Predicting response to targeted cancer therapies increasingly relies on both simple and complex genetic biomarkers. Comprehensive genomic profiling using high-throughput assays must be evaluated for reproducibility and accuracy compared with existing methods.

Methods: This study is a multicenter evaluation of the Oncomine™ Comprehensive Assay Plus (OCA Plus) Pan-Cancer Research Panel for comprehensive genomic profiling of solid tumors.

Validity of the MED4CHILD tool for assessing adherence to the Mediterranean diet in preschool children.

Unlabelled: Most of the available tools to assess adherence to Mediterranean diet (MedDiet) were constructed for adults, having limited applicability to children and adolescents. The aim of this study is to validate a specific questionnaire to assess adherence to MedDiet in children aged 3 to 6 years (MED4CHILD questionnaire). The validation was performed in a baseline examination of a cohort of children who were recruited in schools in seven cities.

Relationship Between Rheumatoid Arthritis and Periodontal Disease-Systematic Review and Meta-Analysis.

The aim of this systematic review and meta-analysis was to determine the association between rheumatoid arthritis and periodontal disease. This systematic review and meta-analysis of the scientific literature was carried out based on the recommendations of Preferred Reporting Items for Systematic Reviews and Meta-Analyses (PRISMA). We analyzed all studies that evaluated the relationship between the chronic inflammatory diseases through the response to non-surgical periodontal treatment, comparing the values of CAL (Clinical Attachment Level) for PD (periodontal disease) and DAS28 for RA.

A Bibliometric Review of Brain-Computer Interfaces in Motor Imagery and Steady-State Visually Evoked Potentials for Applications in Rehabilitation and Robotics.

In this paper, a bibliometric review is conducted on brain-computer interfaces (BCI) in non-invasive paradigms like motor imagery (MI) and steady-state visually evoked potentials (SSVEP) for applications in rehabilitation and robotics. An exploratory and descriptive approach is used in the analysis. Computational tools such as the biblioshiny application for R-Bibliometrix and VOSViewer are employed to generate data on years, sources, authors, affiliation, country, documents, co-author, co-citation, and co-occurrence.

New Strategy for the Covalent Immobilisation of Phenolic Compounds on Silica Particles to Fight Against Foodborne Pathogens.

The immobilisation of essential oil components (EOCs) on food-grade supports is a promising strategy for preserving liquid foods without the drawbacks of direct EOC addition such as poor solubility, high volatility, and sensory alterations. This study presents a novel method for covalently immobilising EOCs, specifically thymol and carvacrol, on SiO particles (5-15 µm) using the Mannich reaction. This approach simplifies conventional covalent immobilisation techniques by reducing the steps and reagents while maintaining antimicrobial efficacy and preventing compound migration.

Almond Grafting for Plum Pox Virus Resistance Triggers Significant Transcriptomic and Epigenetic Shifts in Peaches.

Sharka disease, caused by the plum pox virus (PPV), negatively impacts stone fruit production, resulting in economic losses. It has been demonstrated that grafting the almond ( (Miller) D.A.

Arising amitraz and pyrethroids resistance mutations in the ectoparasitic Varroa destructor mite in Canada.

The ectoparasitic mite Varroa destructor remains a great threat for the beekeeping industry, for example contributing to excessive winter colony loss in Canada. For decades, beekeepers have sequentially used the registered synthetic varroacides tau-fluvalinate, coumaphos, amitraz, and flumethrin, leading to the risk of resistance evolution in the mites. In addition to the widespread resistance to coumaphos and pyrethroids, a decline in amitraz efficacy has recently been reported in numerous beekeeping regions in Canada.

Divergent evolution of a thermospermine-dependent regulatory pathway in land plants.

Plants adapted to life on land by developing diverse anatomical features across lineages. The molecular basis of these innovations often involves the emergence of new genes or establishing new connections between conserved elements, though evidence for evolutionary genetic circuit rewiring remains scarce. Here, we show that the thermospermine-dependent pathway regulating vascular cell proliferation in Arabidopsis thaliana operates as two distinct modules with different functions in the bryophyte Marchantia polymorpha.

Transcriptional response of Saccharomyces cerevisiae during competition with S. kudriavzevii: Genetic expression variability and accelerated activation.

Transcriptomic studies have become an essential tool to understand the response of yeast to stimuli. The present work analyses the reaction of eight Saccharomyces cerevisiae strains with varying competitive abilities against a competitor (CR85, Saccharomyces kudriavzevii) in co-cultured fermentations. RNA sequencing (RNAseq) was performed at three very early time points after strains coinoculation in fermentation to delimit exactly when S.

Untangling the role of single-atom substitution on the improvement of the hydrogen evolution reaction of YNS MXene in acidic media.

The production of hydrogen (H) fuel through electrocatalysis is emerging as a sustainable alternative to conventional and environmentally harmful energy sources. However, the discovery of cost-effective and efficient materials for this purpose remains a significant challenge. In this study, we explore the potential of the transition-metal-substituted YNS MXene as a promising candidate for hydrogen production through the hydrogen evolution reaction (HER).

Leveraging Transformers-based models and linked data for deep phenotyping in radiology.

Background And Objective: Despite significant investments in the normalization and the standardization of Electronic Health Records (EHRs), free text is still the rule rather than the exception in clinical notes. The use of free text has implications in data reuse methods used for supporting clinical research since the query mechanisms used in cohort definition and patient matching are mainly based on structured data and clinical terminologies. This study aims to develop a method for the secondary use of clinical text by: (a) using Natural Language Processing (NLP) for tagging clinical notes with biomedical terminology; and (b) designing an ontology that maps and classifies all the identified tags to various terminologies and allows for running phenotyping queries.

Clinical control in COPD and therapeutic implications: The EPOCONSUL audit.

Objective: This study aimed to evaluate clinical control in chronic obstructive pulmonary disease (COPD), the consequences in terms of treatment decisions, and their potentially associated factors during follow-up of patients in real-life clinical practice.

Methods: EPOCONSUL 2021 is a cross-sectional audit that evaluated the outpatient care provided to patients with a diagnosis of COPD in respiratory clinics in Spain and multivariable logistic regression models to assess the relationships between clinical control and clinical inertia.

Results: 4225 patients from 45 hospitals in Spain were audited.

Response of Amblyseius swirskii to deltamethrin.

Background: The rising demand for environmentally friendly pest control highlights the importance of understanding the interaction between natural enemies and pesticides. Amblyseius swirskii, a predatory mite extensively used in biocontrol, plays a crucial role in managing pest populations in agricultural systems. Integrating this mite with selective pesticide use within integrated pest management (IPM) would significantly advance pest control and may reduce pesticide residues in the environment and agricultural produce.

Programmable Magnetic Hysteresis in Orthogonally-Twisted 2D CrSBr Magnets via Stacking Engineering.

Twisting 2D van der Waals magnets allows the formation and control of different spin-textures, as skyrmions or magnetic domains. Beyond the rotation angle, different spin reversal processes can be engineered by increasing the number of magnetic layers forming the twisted van der Waals heterostructure. Here, pristine monolayers and bilayers of the A-type antiferromagnet CrSBr are considered as building blocks.

Bioavailability study of OTA, ZEN, and AFB1 along with bioactive compounds from tiger nut beverage and its by-products.

Mycotoxins pose significant health risks due to their prevalence in food products and severe health implications, including carcinogenicity. This study investigates the bioavailability of mycotoxins aflatoxin B1 (AFB1), ochratoxin A (OTA), and zearalenone (ZEN) individually and combined, in the presence of identified polyphenols from tiger nut beverage (TNB) and tiger nut by-product (TNBP) using the in vitro model Caco-2 cells, which simulates the human intestinal barrier. The objective is to understand how bioactive compounds from TNBP can mitigate the effects of AFB1, OTA and ZEN (and their combination) by bioavailability interference, contributing to safer food products and innovative food safety strategies.

Disparate molecular mechanisms in cardiac ryanodine receptor channelopathies.

Aims: Mutations in the cardiac ryanodine receptor (RyR2) are associated with catecholaminergic polymorphic ventricular tachycardia (CPVT). This study investigates the underlying molecular mechanisms for CPVT mutations within the RyR2 N-terminus domain (NTD).

Methods And Results: We consulted the high-resolution RyR2 structure in both open and closed configuration to identify mutations G357S/R407I and A77T, which lie within the NTD intra- and inter-subunit interface with the Core Solenoid (CSol), respectively.

Clinical features, mutation spectrum and factors related to reaching molecular diagnosis in a cohort of patients with distal myopathies.

Background: Distal myopathies (MPDs) are heterogeneous diseases of complex diagnosis whose prevalence and distribution in specific populations are unknown.

Methods: Demographic, clinical, genetic, neurophysiological, histopathological and muscle imaging characteristics of a MPDs cohort from a neuromuscular reference center were analyzed to study their epidemiology, features, genetic distribution and factors related to diagnosis.

Results: The series included 219 patients (61% were men, 94% Spanish and 41% sporadic cases).

Chronology of transcriptome and proteome expression during early Arabidopsis flower development.

The complex gene regulatory landscape underlying early flower development in Arabidopsis has been extensively studied through transcriptome profiling, and gene networks controlling floral organ development have been derived from the analyses of genome wide binding of key transcription factors. In contrast, the dynamic nature of the proteome during the flower development process is much less understood. In this study, we characterized the floral proteome at different stages during early flower development and correlated it with unbiased transcript expression data.

Role of the stratosphere in the global mercury cycle.

Mercury (Hg) is a global pollutant with substantial risks to human and ecosystem health. By upward transport in tropical regions, mercury enters into the stratosphere, but the contribution of the stratosphere to global mercury dispersion and deposition remains unknown. We find that between 5 and 50% (passing through the 400-kelvin isentropic surface and tropopause, respectively) of the mercury mass deposited on Earth's surface is chemically processed in the lower stratosphere.

Complete Genomes of DNA Viruses in Fecal Samples from Small Terrestrial Mammals in Spain.

Viromics studies are allowing us to understand not only the enormous diversity of the virosphere, but also the potential threat posed by the emerging viruses. Regarding the latter, the main concern lies in monitoring the presence of RNA viruses, but the zoonotic potential of some DNA viruses, on which we have focused in the present study, should also be highlighted. For this purpose, we analyzed 160 fecal samples from 14 species of small terrestrial mammals, 9 of them belonging to the order .