135 results match your criteria: "Hamilton Institute[Affiliation]"

Article Synopsis
  • Multiply-bonded main group compounds from groups 13-15, like dialumenes, are gaining attention for their unique metal-metal bonding and potential applications in catalysis and small molecule activation.
  • The study focuses on the simplest dialumene, AlH, analyzing its electronic structure and bond dissociation energy using advanced quantum chemistry methods to set a reference for other computational techniques.
  • The results show that while single-reference coupled cluster theory can effectively capture the diradical character of dialumene, density functional methods struggle with accuracy, though some approaches like non-hybrid TPSS yield better results than high-percentage hybrids.
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Human population dynamics and their drivers are not well understood, especially over the long term and on large scales. Here, we estimate demographic growth trajectories from 9 to 3 ka BP across the entire globe by employing summed probability distributions of radiocarbon dates. Our reconstruction reveals multicentennial growth cycles on all six inhabited continents, which exhibited matching dominant frequencies and phase relations.

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Objective: Maintaining health preventive behaviours in later life reduces the risk of non-communicable diseases. However, these behaviours often require effort and discipline to adopt and may be prone to procrastination. This study examined whether procrastination affected engagement in health preventive behaviours among older adults.

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The global response to the COVID-19 pandemic between January 2020 and late 2021 saw extraordinary measures such as lockdowns and other restrictions being placed on citizens' movements in many of the world's major cities. In many of these cities, lockdowns required citizens to stay at home; non-essential business premises were closed, and movement was severely restricted. In this paper, we investigate the effect of these lockdowns and other pandemic response measures on crime counts within the local authorities of England and Wales.

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Subjective health (SH) deteriorates less rapidly than objective health (OH) in older adults. However, scant evidence exists regarding if discrepancies between SH and OH shift in the same individuals over time. We explore whether such discrepancies change over time in a sample of older adults living in England, through a prospective, observational cohort study design.

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Assessing the relative importance of vitamin D deficiency in cardiovascular health.

Front Cardiovasc Med

October 2024

ADAPT Research Centre, School of Computer Science and Statistics, Trinity College Dublin, College Green, Dublin, Ireland.

Previous research has suggested a potential link between vitamin D (VD) deficiency and adverse cardiovascular health outcomes, although the findings have been inconsistent. This study investigates the association between VD deficiency and cardiovascular disease (CVD) within the context of established CVD risk factors. We utilized a Random Forest model to predict both CVD and VD deficiency risks, using a dataset of 1,078 observations from a rural Chinese population.

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Vector time series modelling of turbidity in Dublin Bay.

J Appl Stat

February 2024

Hamilton Institute, Insight Centre for Data Analytics, Maynooth University, Kildare, Ireland.

Turbidity is commonly monitored as an important water quality index. Human activities, such as dredging and dumping operations, can disrupt turbidity levels and should be monitored and analysed for possible effects. In this paper, we model the variations of turbidity in Dublin Bay over space and time to investigate the effects of dumping and dredging while controlling for the effect of wind speed as a common atmospheric effect.

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Despite ground-breaking innovations in experimental structural biology and protein structure prediction techniques, capturing the structure of the glycans that functionalize proteins remains a challenge. Here we introduce GlycoShape ( https://glycoshape.org ), an open-access glycan structure database and toolbox designed to restore glycoproteins to their native and functional form in seconds.

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DNA nanotechnology for cell-free DNA marker for tumor detection: a comprehensive overview.

Nucleosides Nucleotides Nucleic Acids

October 2024

Department of Computer Science and Engineering, Faculty of Electronic Engineering, Menoufia University, Menouf, Egypt.

Advancements in DNA nanotechnology have led to new exciting ways to detect cell-free tumor biomarkers, revolutionizing cancer diagnostics. This article comprehensively reviews recent developments in this field, discussing the significance of liquid biopsies and DNA nanomachines in early cancer detection. The accuracy of cancer diagnosis at its early stages is expected to be significantly improved by identifying biomarkers.

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The layered double hydroxides (LDHs) have demonstrated significant potential as non-noble-metal electrocatalysts for the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER). Their unique compositional and structural properties contribute to their efficiency and stability as catalysts. In this study, CoCuFe-LDH composites were grown on graphene (G) via a cost-effective and straightforward one-step hydrothermal process.

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Theta oscillations, ranging from 4-8 Hz, play a significant role in spatial learning and memory functions during navigation tasks. Frontal theta oscillations are thought to play an important role in spatial navigation and memory. Electroencephalography (EEG) datasets are very complex, making any changes in the neural signal related to behaviour difficult to interpret.

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A Four-Coordinate End-On Superoxocopper(II) Complex: Probing the Link between Coordination Number and Reactivity.

J Am Chem Soc

August 2024

Division of Chemistry and Biological Chemistry, School of Chemistry, Chemical Engineering and Biotechnology, Nanyang Technological University, 21 Nanyang Link, 637371 Singapore.

Although the reactivity of five-coordinate end-on superoxocopper(II) complexes, Cu(η-O), is dominated by hydrogen atom transfer, the majority of four-coordinate Cu(η-O) complexes published thus far display nucleophilic reactivity. To investigate the origin of this difference, we have developed a four-coordinate end-on superoxocopper(II) complex supported by a sterically encumbered bis(2-pyridylmethyl)amine ligand, dpb-BPA (), and compared its substrate reactivity with that of a five-coordinate end-on superoxocopper(II) complex ligated by a similarly substituted tris(2-pyridylmethyl)amine, dpb-TMPA (). Kinetic isotope effect (KIE) measurements and correlation of second-order rate constants ('s) versus oxidation potentials () for a range of phenols indicates that the complex [Cu(η-O)()] reacts with phenols via a similar hydrogen atom transfer (HAT) mechanism to [Cu(η-O)()].

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Dynamic changes in protein glycosylation impact human health and disease progression. However, current resources that capture disease and phenotype information focus primarily on the macromolecules within the central dogma of molecular biology (DNA, RNA, proteins). To gain a better understanding of organisms, there is a need to capture the functional impact of glycans and glycosylation on biological processes.

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Turning machines: a simple algorithmic model for molecular robotics.

Nat Comput

February 2022

Hamilton Institute and Department of Computer Science, Maynooth University, Maynooth, Ireland.

Molecular robotics is challenging, so it seems best to keep it simple. We consider an abstract molecular robotics model based on simple folding instructions that execute asynchronously. Turning Machines are a simple 1D to 2D folding model, also easily generalisable to 2D to 3D folding.

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Glycans constitute the most complicated post-translational modification, modulating protein activity in health and disease. However, structural annotation from tandem mass spectrometry (MS/MS) data is a bottleneck in glycomics, preventing high-throughput endeavors and relegating glycomics to a few experts. Trained on a newly curated set of 500,000 annotated MS/MS spectra, here we present CandyCrunch, a dilated residual neural network predicting glycan structure from raw liquid chromatography-MS/MS data in seconds (top-1 accuracy: 90.

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Analysis of stable isotopes in consumers is used commonly to study their ecological and/or environmental niche. There is, however, considerable debate regarding how isotopic values relate to diet and how other sources of variation confound this link, which can undermine the utility. From the analysis of a simple, but general, model of isotopic incorporation in consumer organisms, we examine the relationship between isotopic variance among individuals, and diet variability within a consumer population.

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Mycotoxins, toxic secondary metabolites produced by certain fungi, pose significant threats to global food safety and public health. These compounds can contaminate a variety of crops, leading to economic losses and health risks to both humans and animals. Traditional lab analysis methods for mycotoxin detection can be time-consuming and may not always be suitable for large-scale screenings.

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How Do Discrepancies between Subjective and Objective Health Predict the Risk of Injurious Falls? A Study of Community-Dwelling Swedish Older Adults.

J Am Med Dir Assoc

August 2024

Aging Research Center, Department of Neurobiology, Care Sciences and Society, Karolinska Institutet and Stockholm University, Stockholm, Sweden; Stockholm Gerontology Research Centre, Stockholm, Sweden.

Objectives: Previous studies demonstrated that discrepancies between subjective and objective health measures are associated with physical and mental health-related outcomes in older adults. We investigate whether such discrepancies are also associated with risk of injurious falls in community-dwelling Swedish older adults.

Design: A prospective, observational cohort study.

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Etruria contained one of the great early urban civilisations in the Italian peninsula during the first millennium BC, much studied from a cultural, humanities-based, perspective, but relatively little with scientific data, and rarely in combination. We have addressed the unusual location of twenty inhumations found in the sacred heart of the Etruscan city of Tarquinia, focusing on six of these as illustrative, contrasting with the typical contemporary cremations found in cemeteries on the edge of the city. The cultural evidence suggests that the six skeletons were also distinctive in their ritualization and memorialisation.

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This paper presents a modelling framework which can detect the simultaneous presence of two different types of spatial process. The first is the variation from a global mean resulting from a geographical unit's '' position within a nested hierarchical structure such as the county and region where it is situated. The second is the variation at the smaller scale of individual units due to the '' influence of nearby locations.

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ASM variants in the spotlight: A structure-based atlas for unraveling pathogenic mechanisms in lysosomal acid sphingomyelinase.

Biochim Biophys Acta Mol Basis Dis

October 2024

Cancer Structural Biology, Center for Autophagy, Recycling and Disease, Danish Cancer Institute, 2100 Copenhagen, Denmark; Cancer Systems Biology, Section for Bioinformatics, Department of Health and Technology, Technical University of Denmark, 2800 Lyngby, Denmark. Electronic address:

Lysosomal acid sphingomyelinase (ASM), a critical enzyme in lipid metabolism encoded by the SMPD1 gene, plays a crucial role in sphingomyelin hydrolysis in lysosomes. ASM deficiency leads to acid sphingomyelinase deficiency, a rare genetic disorder with diverse clinical manifestations, and the protein can be found mutated in other diseases. We employed a structure-based framework to comprehensively understand the functional implications of ASM variants, integrating pathogenicity predictions with molecular insights derived from a molecular dynamics simulation in a lysosomal membrane environment.

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Biscuit bran (BB) is a co-product with worldwide distribution, with Brazil as the second largest cookie producer in the world with 1,157,051 tons. We evaluate the impact of completely replacing corn with BB on the characteristics and morphometry of carcass of purebred and crossbred Morada Nova lambs using machine learning techniques as an auxiliary method. Twenty male lambs from two genetic groups (GG) were used: purebred red-coated Morada Nova (MNR) and crossbred MNR × white-coated Morada Nova (MNF1).

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Objectives: Procrastination is an almost universal behaviour and yet little research to date has focused on procrastination among older adults. The purpose of this study was to explore the potential association between age and procrastination, and the potential mediating roles of depressive symptomatology and loneliness.

Method: Structural equation modelling was applied to data from 1309 participants (aged 29-92) from two waves United States Health and Retirement Study (2016-2020).

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Fragment screening is used to identify binding sites and leads in drug discovery, but it is often unclear which binding sites are functionally important. Here, data from 37 experiments, and 1309 protein structures binding to 1601 ligands were analysed. A method to group ligands by binding sites is introduced and sites clustered according to profiles of relative solvent accessibility.

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Single-cell investigative genetics: Single-cell data produces genotype distributions concentrated at the true genotype across all mixture complexities.

Forensic Sci Int Genet

March 2024

Center for Computational and Integrative Biology, Rutgers University, Camden, NJ 08102, USA; Department of Computer Science, Rutgers University, Camden, NJ 08102, USA.

In the absence of a suspect the forensic aim is investigative, and the focus is one of discerning what genotypes best explain the evidence. In traditional systems, the list of candidate genotypes may become vast if the sample contains DNA from many donors or the information from a minor contributor is swamped by that of major contributors, leading to lower evidential value for a true donor's contribution and, as a result, possibly overlooked or inefficient investigative leads. Recent developments in single-cell analysis offer a way forward, by producing data capable of discriminating genotypes.

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