The design space of E(3)-equivariant atom-centred interatomic potentials.

Molecular dynamics simulation is an important tool in computational materials science and chemistry, and in the past decade it has been revolutionized by machine learning. This rapid progress in machine learning interatomic potentials has produced a number of new architectures in just the past few years. Particularly notable among these are the atomic cluster expansion, which unified many of the earlier ideas around atom-density-based descriptors, and Neural Equivariant Interatomic Potentials (NequIP), a message-passing neural network with equivariant features that exhibited state-of-the-art accuracy at the time.

Unraveling the Role of Water in Isothermal Methanol Partial Oxidation to Methyl Formate on Gold: A Combined Experimental and Computational Study.

Since water is both a product and a common reactant impurity in the (partial) methanol oxidation to methyl formate (MeFo) on gold, its effect on the isothermal selectivity to methyl formate was investigated under well-defined single-collision conditions employing pulsed molecular beam experiments and in situ IRAS measurements. Both a flat Au(111) and a stepped Au(332) surface were used as model catalysts to elucidate how water affects the reactivity of low-coordinated step sites as compared to (111) terrace sites employing a range of reaction conditions. The interactions of water with methanol/methoxy as well as with oxygen species are addressed.

Evaluating the Mechanical Axis for Detection of Posterior Tibial Slope Malalignment in ACL-Deficient Knees on Lateral Radiographs.

Background: Distal tibial deformities are not assessed using the proximal anatomical axis (PAA) to determine the posterior tibial slope (PTS). Therefore, it seems advantageous to measure PTS on full-length lateral tibial radiographs using the mechanical axis (MA).

Purposes: To (1) compare the PTS measurements using the MA and the PAA and (2) determine whether using the PAA fails to detect a certain number of significantly elevated PTS values compared with using the MA.

Advantages and challenges of using arterial spin labelling MRI to monitor cerebral blood flow in multi-centre clinical trials of neurodegenerative disease: Experience from the RADAR study.

Arterial spin labelling (ASL) enables non-invasive quantification of regional brain perfusion using MRI. ASL was used in the Reducing Pathology in Alzheimer's Disease through Angiotensin TaRgeting (RADAR) multi-centre trial to pilot the assessment of the effects of the anti-hypertension drug losartan on cerebral blood flow (CBF). In the multi-centre setting, disparities in ASL implementation on scanners from different manufacturers lead to inherent differences in measured CBF and its associated parameters (e.

C-reactive protein and association with disease severity in hospitalized adult patients with Lassa fever in Nigeria.

Objectives: Lassa fever (LF) poses a significant health burden in West Africa. The pathophysiology of LF and determinants of clinical spectrum of disease remain poorly understood. We performed a study to understand the correlation of blood inflammatory marker C-reactive protein (CRP), with LF disease severity.

MLL-AF4 upregulates 5-lipoxygenase expression in t(4;11) leukemia cells via the ALOX5 core promoter.

5-Lipoxygenase (5-LO), encoded by the gene , is implicated in several pathologies. As key enzyme in leukotriene biosynthesis, 5-LO plays a central role in inflammatory diseases, but the 5-LO pathway has also been linked to development of certain hematological and solid tumor malignancies. Of note, previous studies have shown that the leukemogenic fusion protein MLL-AF4 strongly increases gene promoter activity.

Pitfalls in Early Bioprocess Development Using Shake Flask Cultivations.

For about 100 years, the shake flask has been established for biotechnological cultivations as one of the most important cultivation systems in early process development. Its appeal lies in its simple handling and highly versatile application for a wide range of cell types-from bacteria to mammalian cells. In recent decades, extensive research has been conducted on the shake flask, to not perform processes blindly but to gain a deeper understanding of the various process parameters, phenomena, and their impact on the process.

Comparison of immune responses to SARS-CoV-2 spike following Omicron infection or Omicron BA.4/5 vaccination in kidney transplant recipients.

Background: The emergence of novel SARS-CoV-2 variants challenges immunity, particularly among immunocompromised kidney transplant recipients (KTRs). To address this, vaccines have been adjusted to circulating variants. Despite intensive vaccination efforts, SARS-CoV-2 infections surged among KTRs during the Omicron wave, enabling a direct comparison of variant-specific immunity following-vaccination against Omicron BA.

Iron improves the antiviral activity of NK cells.

Natural killer (NK) cells are innate immune cells that play a crucial role as a first line of defense against viral infections and tumor development. Iron is an essential nutrient for immune cells, but it can also pose biochemical risks such as the production of reactive oxygen species. The importance of iron for the NK cell function has gained increasing recognition.

Terminal complement complex deposition on chondrocytes promotes premature senescence in age- and trauma-related osteoarthritis.

Background: The complement system is locally activated after joint injuries and leads to the deposition of the terminal complement complex (TCC). Sublytic TCC deposition is associated with phenotypical alterations of human articular chondrocytes (hAC) and enhanced release of inflammatory cytokines. Chronic inflammation is a known driver of chondrosenescence in osteoarthritis (OA).

Short-term survivors with brain metastases have modest benefits from focal and systemic therapies and remain frequent despite improving treatment landscape.

Purpose: Therapeutic options for patients with brain metastases (BM) increase. While these lead to considerable survival effects in subgroups, there is limited knowledge about characteristics, prognosticators and treatment effects in patients with BM and short survival.

Methods: Patients with a survival time of ≤ 6 months (short-term survivors, STS), diagnosed with BM between 2009-2021 at a large tertiary cancer center were analysed.

Global and Indian Scenarios of Fatal and Non-fatal Occupational Injuries: A Secondary Data Analysis.

Introduction: Fatal and non-fatal occupational injuries are one of the most important public health problems all over the world. Its number greatly varies from country to country over the years. Worldwide approximately 4% of global gross domestic product (GDP) is lost due to occupational injuries.

Quality of care delivery in patients with acute heart failure: insights from the international REPORT-HF registry.

Background: Heart Failure (HF) quality of care (QoC) is associated with clinical outcomes. Therefore, we investigated differences in HF QoC across worldwide regions (with differing national income) and the association of quality indicators with outcomes.

Methods: We examined the quality of care (QoC) in acute heart failure (HF) patients across different regions using quality indicators (QIs) from the European Society of Cardiology (ESC) and the American Heart Association (AHA) to evaluate QoC.

Impact of Heat on Human and Animal Health in India: A Landscape Review.

Climate change presents a significant global public health challenge for animals and humans. Due to geography, climate, population, and urbanization, India is vulnerable to extreme heat. This review aims to explore the impact of heat on human and animal health in India.

Vascular Effects of Botulinum Toxin in Human Skin.

Botulinum toxin-A (BTX-A) is widely used for aesthetic purposes and is recognized for its vasomotor actions. However, new medical applications have emerged. This study aims to describe the effect of BTX-A on human skin perfusion, particularly vessel diameter, blood flow, and blood vessel density in regions with known low vessel density.

Metagenomic analysis of pristine oil sheds new light on the global distribution of microbial genetic repertoire in hydrocarbon-associated ecosystems.

Oil reservoirs are society's primary source of hydrocarbons. While microbial communities in industrially exploited oil reservoirs have been investigated in the past, pristine microbial communities in untapped oil reservoirs are little explored, as are distribution patterns of respective genetic signatures. Here, we show that a pristine oil sample contains a complex community consisting of bacteria and fungi for the degradation of hydrocarbons.

Beliefs About the Speaker's Reasoning Ability Influence Pragmatic Interpretation: Children and Adults as Speakers.

The cooperative principle states that communicators expect each other to be cooperative and adhere to rational conversational principles. Do listeners keep track of the reasoning sophistication of the speaker and incorporate it into the inferences they derive? In two experiments, we asked participants to interpret ambiguous messages in the reference game paradigm, which they were told were sent either by another adult or by a 4-year-old child. We found an effect of speaker identity: if sent by an adult, an ambiguous message was much more likely to be interpreted as an implicature, while if sent by a child, it was a lot more likely to be interpreted literally.

Experiences of south Asian key workers in COVID-19 lockdowns in the United Kingdom.

Background: This study aims to explore the experiences, challenges, and support given to South Asian Key Workers (food and necessary goods, Transport (delivery and taxi drivers,) working in the United Kingdom in times of the COVID-19 lockdowns between March 2020 to March 2021. The qualitative study aims to explore the experiences, challenges, and financial support given to South Asian Key Workers working in the United Kingdom in times of the COVID-19 lockdowns.

Methods: A phenomenological approach was used to explore the experiences of key workers during the COVID-19 lockdowns in the UK.

Epidemiological, economic and humanistic burden of cervical intraepithelial neoplasia in Europe: A systematic literature review.

Introduction: High-grade cervical intraepithelial neoplasia (CIN) is a premalignant lesion of the cervix caused by persistent human papillomavirus (HPV) infection, which can lead to cervical cancer. Despite ongoing primary prevention efforts, considerable burden of illness remains. This study assessed the epidemiological, economic, and humanistic burden associated with high-grade CIN among adult women in Europe.

Performance modulations phase-locked to action depend on internal state.

Previous studies have shown that perceptual performance can be modulated at specific frequencies phase-locked to self-paced motor actions, but findings have been inconsistent. To investigate this effect at the population level, we tested 50 participants who performed a self-paced button press followed by a threshold-level detection task, using both fixed- and random-effects analyses. Contrary to expectations, the aggregated data showed no significant action-related modulation.

Toward climate neutral data centers: Greenhouse gas inventory, scenarios, and strategies.

The climate impact of data centers is expected to increase due to rising demand for information and communication technology services. At the same time, the European Union aims for climate neutral data centers by 2030. To map potential developments of emissions associated with data centers to the year 2030, we develop a generic data center greenhouse gas (GHG) inventory in accordance with the GHG protocol.

A faunal inventory of methane seeps on the Pacific margin of Costa Rica.

The methane seeps on the Pacific margin of Costa Rica support extensive animal diversity and offer insights into deep-sea biogeography. During five expeditions between 2009 and 2019, we conducted intensive faunal sampling via 63 submersible dives to 11 localities at depths of 300-3600 m. Based on these expeditions and published literature, we compiled voucher specimens, images, and 274 newly published DNA sequences to present a taxonomic inventory of macrofaunal and megafaunal diversity with a focus on invertebrates.

Second-line treatment patterns and outcomes in advanced HCC after progression on atezolizumab/bevacizumab.

Background & Aims: Atezolizumab/bevacizumab (A/B) is now a standard first-line treatment for advanced hepatocellular carcinoma (HCC), but the optimal second-line regimen is not known. We evaluated real-world treatment patterns and outcomes to investigate factors associated with post-progression survival (PPS).

Methods: In this multicenter, international, retrospective study, we examined clinical characteristics and outcomes of patients with advanced HCC who progressed on first-line A/B.