Restoring rotational symmetry of multicomponent wavefunctions with nuclear orbitals.

In this work, we present a non-orthogonal configuration interaction (NOCI) approach to address the rotational corrections in multicomponent quantum chemistry calculations where hydrogen nuclei and electrons are described with orbitals under Hartree-Fock (HF) and density functional theory (DFT) frameworks. The rotational corrections are required in systems such as diatomic (HX) and nonlinear triatomic molecules (HXY), where localized broken-symmetry nuclear orbitals have a lower energy than delocalized orbitals with the correct symmetry. By restoring rotational symmetry with the proposed NOCI approach, we demonstrate significant improvements in proton binding energy predictions at the HF level, with average rotational corrections of 0.

Preoperative Multivariable Model for Risk Stratification of Hypoxemia During One-Lung Ventilation.

Background: Hypoxemia occurs with relative frequency during one-lung ventilation (OLV) despite advances in airway management. Lung perfusion scans are thought to be one of the most accurate methods to predict hypoxemia during OLV, but their complexity and costs are well-known limitations. There is a lack of preoperative stratification models to estimate the risk of intraoperative hypoxemia among patients undergoing thoracic surgery.

Gene expression comparisons between captive and wild shrew brains reveal captivity effects.

Compared with their free-ranging counterparts, wild animals in captivity experience different conditions with lasting physiological and behavioural effects. Although shifts in gene expression are expected to occur upstream of these phenotypes, we found no previous gene expression comparisons of captive versus free-ranging mammals. We assessed gene expression profiles of three brain regions (cortex, olfactory bulb and hippocampus) of wild shrews () compared with shrews kept in captivity for two months and undertook sample dropout to examine robustness given limited sample sizes.

Color match and stability of single-shade resin-based composites before and after artificial aging.

Purpose: To evaluate the color match and stability of single-shade resin-based composites (RBCs) in Class V restorations before and after ultra-violet light artificial aging.

Methods: Acrylic resin teeth of A1 and A3 were randomly assigned into seven groups to be restored with single-shade RBCs and universal-shade RBCs, shades A1 and A3. Standardized Class V cavities were restored using RBC and underwent accelerated aging for 480 hours.

Infrared Spectroscopic Electronic Noses: An Innovative Approach for Exhaled Breath Sensing.

Gastric cancer remains a leading cause of cancer-related mortality, requiring the urgent development of innovative diagnostic tools for early detection. This study presents an integrated infrared spectroscopic electronic nose system, a novel device that combines infrared (IR) spectroscopy and electronic nose (eNose) concepts for analyzing volatile organic compounds (VOCs) in exhaled breath. This system was calibrated using relevant gas mixtures and then tested during a feasibility study involving 26 gastric cancer patients and 32 healthy controls using chemometric analyses to distinguish between exhaled breath profiles.

Enhanced Detection of Leishmania Parasites in Microscopic Images Using Machine Learning Models.

Cutaneous leishmaniasis is a parasitic disease that poses significant diagnostic challenges due to the variability of results and reliance on operator expertise. This study addresses the development of a system based on machine learning algorithms to detect spp. parasite in direct smear microscopy images, contributing to the diagnosis of cutaneous leishmaniasis.

Pharmacodynamic Model of the Hemodynamic Effects of Propofol and Remifentanil and Their Interaction with Noxious Stimulation.

: Despite the known impact of propofol and remifentanil on hemodynamics and patient outcomes, there is a lack of comprehensive quantitative analysis, particularly in surgical settings, considering the influence of noxious stimuli. The aim of this study was to develop a quantitative semi-mechanistic population model that characterized the time course changes in mean arterial pressure (MAP) and heart rate (HR) due to the effects of propofol, remifentanil, and different types of noxious stimulation related to the clinical routine. : Data from a prospective study were used; the study analyzed the effects of propofol and remifentanil general anesthesia on female patients in physical status of I-II according to the American Society of Anesthesiologists (ASA I-II) undergoing gynecology surgery.

Performance of Biodegradable Active Packaging in the Preservation of Fresh-Cut Fruits: A Systematic Review.

Fresh-cutting fruits is a common practice in markets and households, but their short shelf life is a challenge. Active packaging is a prominent strategy for extending food shelf life. A systematic review was conducted following the PRISMA guidelines to explore the performance and materials used in biodegradable active packaging for fresh-cut fruits.

Environmental Factors Influencing Species Richness Expression in Grasslands of the Colombian Orinoquia.

The relationships between environmental characteristics and species richness in the grasslands of the Colombian Orinoquia are presented and analyzed using an ordinal logistic regression model. Ordinal and scale covariates were included, and their bivariate significance was assessed using Spearman's rho and Kendall's Tau-b. The covariates that showed statistical significance with the weighted richness thresholds (WRT) and defined the model were the soil depth and the soil moisture regime, both of which had positive correlations.

Burden of Wasting and Stunting in Colombia and Its Economic Impact: A Society's Perspective Analysis, 2021.

Background/objectives: Child malnutrition is a critical public health concern that significantly hampers children's physical and mental development and imposes serious economic burdens. The World Health Organization (WHO) estimates that malnutrition is responsible for half of all deaths among children under five, leading to long-term consequences such as lower educational achievement, decreased productivity, and deepened poverty. This study aims to estimate the burden of child malnutrition in Colombia for children up to four years old, assessing both direct and indirect costs from a societal perspective.

Mercury-Resistant Bacteria Isolated from an Estuarine Ecosystem with Detoxification Potential.

Mercury pollution is a significant environmental issue, primarily resulting from industrial activities, including gold mining extraction. In this study, 333 microorganisms were tested in increasing mercury concentrations, where 158 bacteria and 14 fungi were able to grow and remain viable at concentrations over 5.0 mg/L of mercuric chloride (II).

Discordant β-Lactam Susceptibility in Clinical Isolates: A Molecular and Phenotypical Exploration to Detect the BORSA/MODSA Isolates in Bogotá, Colombia.

is a human pathogen responsible for a wide range of diseases, such as skin and soft tissue infections, pneumonia, toxic shock syndrome, and urinary tract infections. Methicillin-resistant (MRSA) is a well-known pathogen with consistently high mortality rates. Detecting the resistance gene and phenotypical profile to β-lactams allows for the differentiation of MRSA from methicillin-susceptible (MSSA) isolates.

Arbuscular Mycorrhizal Fungi as a Salt Bioaccumulation Mechanism for the Establishment of a Neotropical Halophytic Fern in Saline Soils.

is a halophytic pantropical invasive fern growing in mangroves and swamps. Its association with arbuscular mycorrhizal fungi (AMF) has been reported in Asia. AMF and their symbiosis (AM) commonly colonise the absorption organs of terrestrial plants worldwide.

Combined Effects of the Phage and Sodium Hypochlorite for Reducing Biofilm.

are significant spoilage bacteria in raw milk and dairy products, primarily due to their ability to form biofilms and resist disinfection. This study explored the effects of the phage combined with sodium hypochlorite in reducing biofilms on stainless steel at various temperatures and ages. Biofilms were formed using UFV 041 in UHT milk, incubated at 4 °C and 30 °C for 2 and 7 days.

Analysis of the Monophyletic Lineage of Avian Influenza H5N1 Which Circulated in Venezuelan Birds During the 2022-2023 Outbreak.

Avian influenza subtype H5N1 has caused outbreaks worldwide since 1996, with the emergence of the Guandong lineage in China. The current clade 2.3.

The Growing Phenomenon of 'Frozen' Virus Genome Sequences and Their Likely Origin in Research Facility Escapes.

'Frozen' virus genome sequences are sampled from outbreaks and have unusually low sequence divergence when compared to genome sequences from historical strains. A growing number of 'frozen' virus genome sequences are being reported as virus genome sequencing becomes more common. Examples of 'frozen' sequences include the 1977 H1N1 'Russian' flu; Venezuelan Equine Encephalitis Virus from Venezuela and Colombia in 1995; E71 sequences from a Hand, Foot and Mouth outbreak in 2007-2009 in China; and a polio strain isolated in 2014 from Anhui, China.

In Silico Evaluation of Potential NDM-1 Inhibitors: An Integrated Docking and Molecular Dynamics Approach.

Non-fermenting Gram-negative bacteria are resistant to most antibiotics, due to the production of enzymes such as NDM-1. Faced with this challenge, computational methods have become essential for the design of NDM-1 carbapenemase inhibitors, optimizing both the time and cost of the development of new lead molecules. In this study, molecular docking and molecular dynamics (MD) simulations were performed in order to identify effective inhibitors against the NDM-1 enzyme.

Dissolution Thermodynamics of the Solubility of Sulfamethazine in (Acetonitrile + 1-Propanol) Mixtures.

: Solubility is one of the most important parameters in the research and development processes of the pharmaceutical industry. In this context, cosolubility is one of the most used strategies to improve the solubility of poorly soluble drugs, besides allowing to identify some factors involved in the dissolution process. The aim of this research is to evaluate the solubility of sulfamethazine in acetotinitrile + 1-propanol cosolvent mixtures at 9 temperatures (278.

Investigating the Effects of Microclimate on Arboviral Kinetics in .

are indoor-dwelling vectors of many arboviruses, including Zika (ZIKV) and chikungunya (CHIKV). The dynamics of these viruses within the mosquito are known to be temperature-dependent, and models that address risk and predictions of the transmission efficiency and patterns typically use meteorological temperature data. These data do not differentiate the temperatures experienced by mosquitoes in different microclimates, such as indoor vs.

The Photocatalytic Degradation of Enrofloxacin Using an Ecofriendly Natural Iron Mineral: The Relationship Between the Degradation Routes, Generated Byproducts, and Antimicrobial Activity of Treated Solutions.

The use of ecofriendly natural minerals in photocatalytic processes to deal with the antimicrobial activity (AA) associated with antibiotics in aqueous systems is still incipient. Therefore, in this work, the capacity of a natural iron material (NIM) in photo-treatments, generating reactive species, to remove the antibiotic enrofloxacin and decrease its associated AA from water is presented. Initially, the fundamental composition, oxidation states, bandgap, point of zero charge, and morphological characteristics of the NIM were determined, denoting the NIM's feasibility for photocatalytic processes.

Insights into the Silylation of Benzodiazepines Using ,-Bis(trimethylsilyl)trifluoroacetamide (BSTFA): In Search of Optimal Conditions for Forensic Analysis by GC-MS.

Silylation is a widely used derivatization technique for the gas chromatographic analysis of benzodiazepines, a class of psychoactive drugs commonly encountered in forensic and biological samples. This study investigated the optimal experimental conditions for the silylation of benzodiazepines using ,-bis(trimethylsilyl)trifluoroacetamide containing 1% trimethylchlorosilane (BSTFA + 1% TMCS), a widely employed silylating agent. Ten structurally different benzodiazepines, including variations within the classic 1,4-benzodiazepine core and triazolo ring derivatives, were selected to address the effect of structural diversity on silylation.

Exploring Spent Coffee Grounds: Comprehensive Morphological Analysis and Chemical Characterization for Potential Uses.

The agroindustry generates substantial quantities of byproducts, particularly in coffee production, which yields significant waste, most notably spent coffee grounds (SCGs). This study explores the potential of SCGs as a versatile resource for applications in both food and nonfood sectors. A comprehensive chemical analysis revealed that SCGs consist of 30.

Evaluation of Recycled and Reused Metal Powders for DMLS 3D Printing.

Metal powders for additive manufacturing are expensive, and producing new ones from mined metals has a negative ecological impact. In this work, recycled and reused metal powders from MS1 steel for direct metal laser sintering (DMLS) 3D printing were evaluated in the laboratory. The powders were recycled by melting followed by gas atomizing.

Identification of Small RNAs in Using High-Resolution Transcriptomics and Expression Profiling During Clavulanic Acid Production.

Small non-coding RNAs play a pivotal role in regulating various metabolic processes in both prokaryotic and eukaryotic organisms. However, knowledge about small RNAs (sRNAs) in () is scarce. This study aimed to use cutting-edge bioinformatics tools and a compendium of RNA-seq data to predict the potential coding of sRNAs that might be present in the genome of ATCC 27064.