Nuclear quantum effects on glassy water under pressure: Vitrification and pressure-induced transformations.

We perform classical molecular dynamics (MD) and path-integral MD (PIMD) simulations of H2O and D2O using the q-TIP4P/F model over a wide range of temperatures and pressures to study the nuclear quantum effects (NQEs) on (i) the vitrification of liquid water upon isobaric cooling at different pressures and (ii) pressure-induced transformations at constant temperature between low-density amorphous and high-density amorphous ice (LDA and HDA) and hexagonal ice Ih and HDA. Upon isobaric cooling, classical and quantum H2O and D2O vitrify into a continuum of intermediate amorphous ices (IA), with densities in-between those of LDA and HDA (depending on pressure). Importantly, the density of the IA varies considerably if NQEs are included (similar conclusions hold for ice Ih at all pressures studied).

Supercritical density fluctuations and structural heterogeneity in supercooled water-glycerol microdroplets.

Recent experiments and theoretical studies strongly indicate that water exhibits a liquid-liquid phase transition (LLPT) in the supercooled domain. An open question is how the LLPT of water can affect the properties of aqueous solutions. Here, we study the structural and thermodynamic properties of supercooled glycerol-water microdroplets at dilute conditions (χ = 3.

Potential energy landscape formalism for quantum molecular liquids.

The potential energy landscape (PEL) formalism is a powerful tool within statistical mechanics to study the thermodynamic properties of classical low-temperature liquids and glasses. Recently, the PEL formalism has been extended to liquids/glasses that obey quantum mechanics, but applications have been limited to atomistic model liquids. In this work, we extend the PEL formalism to liquid/glassy water using path-integral molecular dynamics (PIMD) simulations, where nuclear quantum effects (NQE) are included.

Patient Interest in Mental Health Screening by Endocrinologists.

Objectives: Endocrine disorders often coexist with mental health issues. Little is known about patient beliefs regarding endocrinologists' involvement in mental health screening. We studied the beliefs of patients with endocrine disorders regarding endocrinologists' asking about mental health and whether patients perceive that endocrinologists are capable of recognizing mental health concerns.

Binding Selectivity Analysis from Alchemical Receptor Hopping and Swapping Free Energy Calculations.

We present receptor hopping and receptor swapping free energy estimation protocols based on the Alchemical Transfer Method (ATM) to model the binding selectivity of a set of ligands to two arbitrary receptors. The receptor hopping protocol, where a ligand is alchemically transferred from one receptor to another in one simulation, directly yields the ligand's binding selectivity free energy (BSFE) for the two receptors, which is the difference between the two individual binding free energies. In the receptor swapping protocol, the first ligand of a pair is transferred from one receptor to another while the second ligand is simultaneously transferred in the opposite direction.

Does major make a difference? Mental health literacy and its relation to college major in a diverse sample of undergraduate students.

Examining a large number of specific college majors and their association with mental health literacy (MHL) is an important step towards identifying at-risk groups at the college level. Though prior research has investigated MHL across student demographics such as gender, age, ethnicity, and level of education, the present study was the first to compare the MHL of undergraduate students across 19 different college majors. A total of 617 demographically and ethnically diverse undergraduate students (62.

Dietary eggs, egg nutrients, polygenic score for body mass index, "Western pattern" diet, and weight change, a prospective analysis in the Women's health initiative.

Background & Aims: Eggs contain nutrients which could help enrich the diets of postmenopausal women. Egg consumption and elevated body weight have been associated with elevated risk of serious chronic disease. It is possible that elevated body weight mediates between egg consumption and serious chronic disease.

Photosensitized Oxidative Damage from a New Perspective: The Influence of Before-Light and After-Light Reaction Conditions.

Photooxidative damage is heavily influenced by the presence of bioactive agents. Conversely, bioactive agents influence the local environment, which in turn is perturbed by photooxidative damage. These sorts of processes give rise to a version of the "chicken-and-egg" quandary.

Water and Carbon Dioxide Capillary Bridges in Nanoscale Slit Pores: Effects of Temperature, Pressure, and Salt Concentration on the Water Contact Angle.

We perform molecular dynamics (MD) simulations of a nanoscale water capillary bridge (WCB) surrounded by carbon dioxide over a wide range of temperatures and pressures ( = 280-400 K and carbon dioxide pressures ≈ 0-80 MPa). The water-carbon dioxide system is confined by two parallel silica-based surfaces (hydroxylated β-cristobalite) separated by = 5 nm. The aim of this work is to study the WCB contact angle (θ) as a function of and .

Machine Learning Guided AQFEP: A Fast and Efficient Absolute Free Energy Perturbation Solution for Virtual Screening.

Structure-based methods in drug discovery have become an integral part of the modern drug discovery process. The power of virtual screening lies in its ability to rapidly and cost-effectively explore enormous chemical spaces to select promising ligands for further experimental investigation. Relative free energy perturbation (RFEP) and similar methods are the gold standard for binding affinity prediction in drug discovery hit-to-lead and lead optimization phases, but have high computational cost and the requirement of a structural analog with a known activity.

Subjective cognitive decline and objective cognitive performance in older adults: A systematic review of longitudinal and cross-sectional studies.

Older adults with subjective cognitive decline (SCD) have a higher risk of developing future cognitive decline than those without SCD. However, the association between SCD and objective cognitive performance remains unclear. This PRISMA 2020-compliant systematic review aims to provide a qualitative assessment of the longitudinal and cross-sectional relationship between SCD and objective cognitive performance in different cognitive domains, in neuropsychologically healthy, community-dwelling older adults (average age of 55 or older).

Lack of effects of online HD-tDCS over the left or right DLPFC in an associative memory and metamemory monitoring task.

Neuroimaging studies have shown that activity in the prefrontal cortex correlates with two critical aspects of normal memory functioning: retrieval of episodic memories and subjective "feelings-of-knowing" about our memory. Brain stimulation can be used to test the causal role of the prefrontal cortex in these processes, and whether the role differs for the left versus right prefrontal cortex. We compared the effects of online High-Definition transcranial Direct Current Stimulation (HD-tDCS) over the left or right dorsolateral prefrontal cortex (DLPFC) compared to sham during a proverb-name associative memory and feeling-of-knowing task.

Glucose appetition in C57BL/6J mice: Influence of nonnutritive sweetener experience, food deprivation state and sex differences.

In addition to its sweet taste, glucose has potent and rapid postoral actions (appetition) that enhance its reward value. This has been demonstrated by the experience-induced preference for glucose over initially preferred nonnutritive sweetener solutions in 24-h choice tests. However, some sweetener solutions (e.

Prenatal Choline Supplementation Improves Glucose Tolerance and Reduces Liver Fat Accumulation in Mouse Offspring Exposed to Ethanol during the Prenatal and Postnatal Periods.

Prenatal alcohol exposure (AE) affects cognitive development. However, it is unclear whether prenatal AE influences the metabolic health of offspring and whether postnatal AE exacerbates metabolic deterioration resulting from prenatal AE. Choline is a semi-essential nutrient that has been demonstrated to mitigate the cognitive impairment of prenatal AE.

Potential energy landscape of a flexible water model: Equation of state, configurational entropy, and Adam-Gibbs relationship.

The potential energy landscape (PEL) formalism is a tool within statistical mechanics that has been used in the past to calculate the equation of states (EOS) of classical rigid model liquids at low temperatures, where computer simulations may be challenging. In this work, we use classical molecular dynamics (MD) simulations and the PEL formalism to calculate the EOS of the flexible q-TIP4P/F water model. This model exhibits a liquid-liquid critical point (LLCP) in the supercooled regime, at (Pc = 150 MPa, Tc = 190 K, and ρc = 1.

Modern Internet Search Analytics: Is There a Difference in What Patients are Searching Regarding the Operative and Nonoperative Management of Scoliosis?

Study Design: Observational Study.

Objectives: This study aimed to investigate the most searched types of questions and online resources implicated in the operative and nonoperative management of scoliosis.

Methods: Six terms related to operative and nonoperative scoliosis treatment were searched on Google's People Also Ask section on October 12, 2023.

GPT-4 as a Source of Patient Information for Anterior Cervical Discectomy and Fusion: A Comparative Analysis Against Google Web Search.

Study Design: Comparative study.

Objectives: This study aims to compare Google and GPT-4 in terms of (1) question types, (2) response readability, (3) source quality, and (4) numerical response accuracy for the top 10 most frequently asked questions (FAQs) about anterior cervical discectomy and fusion (ACDF).

Methods: "Anterior cervical discectomy and fusion" was searched on Google and GPT-4 on December 18, 2023.

Landscape of global urban environmental resistome and its association with local socioeconomic and medical status.

Antimicrobial resistance (AMR) poses a critical threat to global health and development, with environmental factors-particularly in urban areas-contributing significantly to the spread of antibiotic resistance genes (ARGs). However, most research to date has been conducted at a local level, leaving significant gaps in our understanding of the global status of antibiotic resistance in urban environments. To address this issue, we thoroughly analyzed a total of 86,213 ARGs detected within 4,728 metagenome samples, which were collected by the MetaSUB International Consortium involving diverse urban environments in 60 cities of 27 countries, utilizing a deep-learning based methodology.

Strategies for Sustained Empowerment of Community Health Workers: A Qualitative Analysis of the Comprehensive Rural Health Project in Jamkhed, India.

To understand the core aspects of an empowerment-based Community Health Worker (CHW) training program, we studied the model of the Comprehensive Rural Health Project (CRHP) in Jamkhed, India-an organization known for facilitating empowerment of women as Village Health Workers (VHWs) and agents of community change. We define empowerment as a means by which individuals gain health and development-related skills and knowledge to facilitate positive change within their lives and communities. Using VHW training observations and semi-structured interviews with health workers and senior trainers, 6 themes were developed and applied in 4 focus group sessions with 18 multigenerational VHWs trained by the CRHP.

NEKL-4 regulates microtubule stability and mitochondrial health in ciliated neurons.

Ciliopathies are often caused by defects in the ciliary microtubule core. Glutamylation is abundant in cilia, and its dysregulation may contribute to ciliopathies and neurodegeneration. Mutation of the deglutamylase CCP1 causes infantile-onset neurodegeneration.

A continuum of amorphous ices between low-density and high-density amorphous ice.

Amorphous ices are usually classified as belonging to low-density or high-density amorphous ice (LDA and HDA) with densities ρ ≈ 0.94 g/cm and ρ ≈ 1.15-1.

Osteocalcin improves glucose tolerance, insulin sensitivity and secretion in older male mice.

Osteocalcin deficient mice (OC-/-), on a mixed 129/BL6J background, were reported to show glucose intolerance, insulin insensitivity and reduced insulin secretion at 1-6 mos of age. This is controversial as two studies in OC-/- mice on different backgrounds (C3H/BL6 (5-6 mos.) and C57BL/6N (5 and 9 mos.