The energy landscape of folding in n-C14H30 described by a machine-learned potential.

Folding and unfolding in molecules as simple as short hydrocarbons and as complicated as large proteins continue to be an active research field. Here, we investigate folding in n-C14H30 using both density functional theory (DFT)/B3LYP calculations of 27 772 local minima and a kinetic transition network calculated for a previously reported potential energy surface (PES) obtained by fitting roughly 250 000 B3LYP energies. In addition to generating a database of minima and the transition states that connect them, these calculations and the PES based on them have been used to develop a simple and accurate model for the energy landscape.

Signatures of selective sweeps in continuous-space populations.

Selective sweeps describe the process by which an adaptive mutation arises and rapidly fixes in the population, thereby removing genetic variation in its genomic vicinity. The expected signatures of selective sweeps are relatively well understood in panmictic population models, yet natural populations often extend across larger geographic ranges where individuals are more likely to mate with those born nearby. To investigate how such spatial population structure can affect sweep dynamics and signatures, we simulated selective sweeps in populations inhabiting a two-dimensional continuous landscape.

Toward Health Equity: A Workshop Report on the State of the Science of Obesity Interventions for Adults.

Objective: From October 18-20, 2022, the National Institutes of Health held a workshop to examine the state of the science concerning obesity interventions in adults to promote health equity. The workshop had three objectives: (1) Convene experts from key institutions and the community to identify gaps in knowledge and opportunities to address obesity, (2) generate recommendations for obesity prevention and treatment to achieve health equity, and (3) identify challenges and needs to address obesity prevalence and disparities, and develop a diverse workforce.

Methods: A three-day virtual convening.

Multiyear Drought Strengthens Positive and Negative Functional Diversity Effects on Tree Growth Response.

Mixed-species forests are proposed to enhance tree resistance and resilience to drought. However, growing evidence shows that tree species richness does not consistently improve tree growth responses to drought. The underlying mechanisms remain uncertain, especially under unprecedented multiyear droughts.

Drug-Eluting Resorbable Scaffold Versus Balloon Angioplasty for Below-the-Knee Peripheral Artery Disease: 2-Year Results From the LIFE-BTK Trial.

Background: Limited treatment options exist for infrapopliteal disease in patients with chronic limb-threatening ischemia (CLTI), a condition associated with a high risk of limb loss. Interventional management of diseased infrapopliteal vessels with percutaneous transluminal angioplasty (PTA) is associated with high rates of restenosis and reintervention. In the LIFE-BTK trial, the drug-eluting resorbable scaffold (DRS) demonstrated superior 12-month efficacy compared with PTA in a selected CLTI population with predominantly noncomplex, mildly to moderately calcified lesions.

Coupling of Event-Related Potential and Pupil Dilation as a Compensatory Marker of Executive Attention in Traumatic Brain Injury.

Traumatic brain injury (TBI) impairs attention and executive function, often through disrupted coordination between cognitive and autonomic systems. While electroencephalography (EEG) and pupillometry are widely used to assess neural and autonomic responses independently, little is known about how these systems interact in TBI. Understanding their coordination is essential to identify compensatory mechanisms that may support attention under conditions of neural inefficiency.

Parylene-coated platinum nanowire electrodes for biomolecular sensing applications.

Nanoscale biosensors have gained attention in recent years due to their unique characteristics and size. Manufacturing steps, cost, and other shortcomings limit the widespread use and commercialization of nanoscale electrodes. In this work, a nano-size electrode fabricated by directed electrochemical nanowire assembly and parylene-C insulation is introduced.

Simple Bagged Movement Models for Telemetry Data.

Determining which statistical methods are appropriate for data is both user and data dependent and prone to change as new methodology becomes available. This process encompasses model ideation, model selection, and determining appropriate use of statistical methods. Literature on models for animal movement emerging in the past two decades has yielded a rich collection of statistical methods garnering much deserved positive attention.

A view of the sustainable computing landscape.

This article presents a holistic research agenda to address the significant environmental impact of information and communication technology (ICT), which accounts for 2.1%-3.9% of global greenhouse gas emissions.

Genomic personalities of subspecies and illuminate complete trichloroethene dechlorination in high-salt conditions.

Global salinization increasingly threatens ecosystem integrity and the regulation of biogeochemical cycles. Our study reveals novel insights into the microbial contributions to the organohalide decomposition in saline environments, demonstrating the unprecedented ability of organohalide-respiring bacteria and to completely dechlorinate trichloroethene to non-toxic ethene under hypersaline conditions (up to 31.3 g/L) in long-term operations.

The life cycle of infection prevention and antimicrobial stewardship projects and interventions: the dynamic interplay of implementation and de-implementation science (Part I of II).

In Antimicrobial Stewardship and Infection Prevention and Control, programmatic goals often strive to achieve clinical benefit by practice change in the direction of doing less. Practically, this may include reducing the number of tests ordered, encouraging shorter and more narrow courses of antimicrobials, or discontinuing practices that are no longer contextually appropriate. Because promoting practice change in the direction of doing less is a critical aspect of day-to-day operations in Antimicrobial Stewardship and Infection Prevention and Control, the goals of this Research Committee White Paper are to provide a roadmap and framework for leveraging principles of implementation and de-implementation science in day-to-day practice.

Leveraging de-implementation science to promote infection prevention and stewardship: a roadmap and practical examples (Part II of II).

De-implementation of established practices is a common challenge in infection prevention and antimicrobial stewardship and a necessary part of the life cycle of healthcare quality improvement programs. Promoting de-implementation of ineffective antimicrobial use and increasingly of low-value diagnostic testing are cornerstones of stewardship practice. Principles of de-implementation science and the interplay of implementation and de-implementation are discussed in part I of this Society for Healthcare Epidemiology of America White Paper Series.

USPSTF Recommendation Against PSA Screening vs. Stage and Cancer-Specific Mortality in Localized Prostate Cancer.

Background: The USPSTF recommendation against PSA screening (RAPS) in 2012 resulted in unfavorable changes in prostate cancer (PCa) outcomes. However, the effect on cancer-specific mortality (CSM) in localized PCa has not been assessed.

Methods: Within the Surveillance, Epidemiology, and End Results database (2004-2021), we identified patients treated with radiotherapy (RT) or radical prostatectomy (RP) for localized PCa.

Visible Light-Driven Membrane-Bound Compartment for Precise Regulation of Enzyme Activity.

Photo-responsive systems provide a powerful tool to reversibly regulate enzyme activity. However, inhibitor-based strategies, though widely used, are often restricted to specific enzymes. Noninhibitor strategies, such as enzyme surface modification or genetic mutation, often compromise structural integrity or residual activity.

Whole genome sequence analysis of low-density lipoprotein cholesterol across 246 K individuals.

Background: Rare genetic variation provided by whole genome sequence datasets has been relatively less explored for its contributions to human traits. Meta-analysis of sequencing data offers advantages by integrating larger sample sizes from diverse cohorts, thereby increasing the likelihood of discovering novel insights into complex traits. Furthermore, emerging methods in genome-wide rare variant association testing further improve power and interpretability.

The multi-kingdom cancer microbiome.

Microbial influence on cancer development and therapeutic response is a growing area of cancer research. Although it is known that microorganisms can colonize certain tissues and contribute to tumour initiation, the use of deep sequencing technologies and computational pipelines has led to reports of multi-kingdom microbial communities in a growing list of cancer types. This has prompted discussions on the role and scope of microbial presence in cancer, while raising the possibility of microbiome-based diagnostic, prognostic and therapeutic tools.

Tumor Absorbed Dose Predicts Survival and Local Tumor Control in Colorectal Liver Metastases Treated with 90Y Radioembolization.

Background: To evaluate predictors of outcomes in colorectal liver metastases (CLM) patients undergoing 90Y radioembolization (TARE), focusing on the impact of tumor absorbed dose.

Materials And Methods: Patients' characteristics and dosimetry assessments were analyzed in 231 patients undergoing 329 TARE sessions from 09/2009 to 07/2023. Response was assessed using RECIST1.

Combinatorial prediction of therapeutic perturbations using causally inspired neural networks.

Phenotype-driven approaches identify disease-counteracting compounds by analysing the phenotypic signatures that distinguish diseased from healthy states. Here we introduce PDGrapher, a causally inspired graph neural network model that predicts combinatorial perturbagens (sets of therapeutic targets) capable of reversing disease phenotypes. Unlike methods that learn how perturbations alter phenotypes, PDGrapher solves the inverse problem and predicts the perturbagens needed to achieve a desired response by embedding disease cell states into networks, learning a latent representation of these states, and identifying optimal combinatorial perturbations.

Air-test for assessing gas exchange and the potential benefit of alveolar recruitment manoeuvre in anaesthetized dogs.

Objective: To determine the use of Air-Test in ventilated, anaesthetized dogs for evaluating oxygen uptake and to determine its potential utility in guiding the decision to perform an alveolar recruitment manoeuvre (ARM).

Study Design: Retrospective cohort study.

Animals: A total of 25 client-owned dogs undergoing general anaesthesia.

The effects of positive end-expiratory pressure and end-inspiratory pause on dead space and alveolar ventilation in mechanically ventilated dogs.

Objective: To evaluate the effect of 5 cmHO positive end-expiratory pressure (PEEP) and end-inspiratory pause (EIP) on airway dead space (V) and its resultant effects on alveolar tidal volume (V) and physiological dead space-to-tidal volume ratio (V/V) in dorsally recumbent anesthetized dogs.

Study Design: Prospective, controlled clinical study.

Animals: Healthy adult dogs (n = 20, > 20 kg) undergoing elective surgery.

directional abscission of dandelion seeds.

Seed dispersal through wind was historically considered a random process; however, plants can influence their dispersal through non-random seed detachment or abscission. Dandelion seeds facing the wind tend to abscise before those facing downwind, yet the mechanism that supports this has remained unclear. We measured the force needed for abscission in different directions and performed imaging of the detachment process.

Severe Eosinophilic Gastritis is Associated with Peripheral Eosinophilia and Multi-Organ Involvement.

Histologic gastric eosinophilia (HGE), characterized by dense eosinophil infiltration in gastric mucosa, is an understudied disease with unclear etiology. Unlike its counterpart, eosinophilic esophagitis (EoE), which has defined diagnostic eosinophil thresholds and characteristic endoscopic findings, proposed eosinophil thresholds for the diagnosis of HGE vary and endoscopic findings are not well characterized. This study aimed to assess the clinical, histological, and endoscopic features of HGE in adults and children.