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The design space of E(3)-equivariant atom-centred interatomic potentials.
Nat Mach Intell
January 2025
Engineering Laboratory, University of Cambridge, Cambridge, UK.
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.
View Article and Find Full Text PDFSimulation of the performance of pillar array columns using the pore-throat ratio as efficiency descriptor.
J Chromatogr A
January 2025
Institute for Bioengineering, School of Engineering, The University of Edinburgh, Edinburgh, EH9 3BF, United Kingdom.
Traditional packed beds in chromatography suffer from increased band broadening due to the random nature of packing, leading non-ideal fluid flow and channeling. To address these challenges, pillar array columns have been developed, offering improved performance over random packing thanks to their homogenous fluid profiles. The study aims to i) evaluate fluid dynamics and chromatographic performance across different PAC morphologies, ii) establish the influence of column morphology on performance, and iii) assess the correlation between chromatographic performance and hydrodynamic parameters.
View Article and Find Full Text PDFThe molecular mechanism of nitric oxide in memory consolidation and its role in the pathogenesis of memory-related disorders.
Neurogenetics
January 2025
Department of Surgery, Surgical Research Section, Hamad Medical Corporation, Doha, Qatar.
Memory is a dynamic process of encoding, storing, and retrieving information. It includes sensory, short-term, and long-term memory, each with unique characteristics. Nitric oxide (NO) is a biological messenger synthesized on demand by neuronal nitric oxide synthase (nNOS) through a biochemical process initiated by glutamate binding to NMDA receptors, causing membrane depolarization and calcium influx.
View Article and Find Full Text PDFMachine learning and molecular dynamics simulations predict potential TGR5 agonists for type 2 diabetes treatment.
Front Chem
January 2025
African Society for Bioinformatics and Computational Biology, Cape Town, South Africa.
Introduction: Treatment of type 2 diabetes (T2D) remains a significant challenge because of its multifactorial nature and complex metabolic pathways. There is growing interest in finding new therapeutic targets that could lead to safer and more effective treatment options. Takeda G protein-coupled receptor 5 (TGR5) is a promising antidiabetic target that plays a key role in metabolic regulation, especially in glucose homeostasis and energy expenditure.
View Article and Find Full Text PDFUsing a Composite Summary of Daily Sex Hormones to Gauge Time Until Menopause: A Focus on Pregnanediol Glucuronide (PDG).
J Clin Endocrinol Metab
January 2025
Preventive and Behavioral Medicine, University of Massachusetts Medical School, Worcester, MA 01655, USA.
Context: The timing of a woman's final menstrual period (FMP) in relation to her age is considered a valuable indicator of overall health, being associated with cardiovascular, bone health, reproductive, and general mortality outcomes.
Objective: This work aimed to evaluate the relationship between hormones and the "time to FMP" when daily hormone trajectories are characterized by their 1) entropy, and 2) deviation from premenopausal/stable cycle patterns (representing a textbook "gold standard"; GS).
Methods: As part of the Study of Women's Health Across the Nation, urinary luteinizing hormone (LH), follicle-stimulating hormone (FSH), estrogen conjugates (E1C), and pregnanediol glucuronide (PDG) were measured daily from a multiracial sample of 549 mid-life women for the duration of one menstrual cycle.
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