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Simulating large molecular systems over long timescales requires force fields that are both accurate and efficient. In recent years, E(3) equivariant neural networks have lifted the tension between computational efficiency and accuracy of force fields, but they are still several orders of magnitude more expensive than established molecular mechanics (MM) force fields. Here, we propose Grappa, a machine learning framework to predict MM parameters from the molecular graph, employing a graph attentional neural network and a transformer with symmetry-preserving positional encoding.
View Article and Find Full Text PDFInfluence of macrophages and neutrophilic granulocyte-like cells on crystalline silica-induced toxicity in human lung epithelial cells.
Toxicol Res (Camb)
February 2025
Département Toxicologie et Biométrologie, Institut National de Recherche et de Sécurité pour la prévention des accidents du travail et des maladies professionnelles (INRS), 1 rue du Morvan, 54519 Vandœuvre-lès-Nancy, France.
In many industrial activities, workers may be exposed by inhalation to particles that are aerosolized, To predict the human health hazard of these materials, we propose to develop a co-culture model (macrophages, granulocytes, and alveolar epithelial cells) designed to be more representative of the inflammatory pulmonary response occurring in vivo. Phorbol 12-myristate 13-acetate (PMA)-differentiated THP-1 cells were used as macrophages, All-trans retinoic acid (ATRA)-differentiated HL60 were used as granulocytes and A549 were used as epithelial alveolar type II cells. A crystalline silica sample DQ12 was used as a prototypical particle for its capabilities to induce DNA damage, inflammatory response, and oxidative stress in epithelial cells; its polyvinylpyridine-N-oxide (PVNO)-surface modified counterpart was also used as a negative particulate control.
View Article and Find Full Text PDFPollution resistance of Saturn's ring particles during micrometeoroid impact.
Nat Geosci
December 2024
Université Paris Cité, Institut de Physique du Globe de Paris, CNRS, Paris, France.
Saturn's rings have been estimated to be as young as about 100 to 400 million years old according to the hypothesis that non-icy micrometeoroid bombardment acts to darken the rings over time and the Cassini observation indicated that the ring particles appear to be relatively clean. These young age estimates assume that the rings formed out of pure water ice particles with a high accretion efficiency of impacting non-icy micrometeoroid material ( ≳ 10%). Here we show, using numerical simulations of hypervelocity micrometeoroid impacts on a ring particle, that non-icy material may not be as readily accreted as previously thought.
View Article and Find Full Text PDFChitin Analysis in Insect-Based Feed Ingredients and Mixed Feed: Development of a Cost-Effective and Practical Method.
J Anim Physiol Anim Nutr (Berl)
January 2025
Chair of Special Food Chemistry, Technische Universität Dresden, Dresden, Germany.
Insects are used as an alternative sustainable, protein-rich ingredient in fish, pet, pig and poultry diets. The significant difference between insect meals and common protein sources is the content of chitin. The nitrogen contained in chitin, which makes up 6.
View Article and Find Full Text PDFEnhancing the stability of tocotrienol nanoemulsion developed using ultrasonic treatment with amphiphilic starch nanoparticles serving as the matrix.
J Sci Food Agric
January 2025
Department of Food Engineering and Technology, School of Engineering, Tezpur University, Tezpur, India.
Background: Octenylsuccinic anhydride (OSA) is one of the efficient compounds used in food industries as an emulsifier. The current study describes the augmentation of tocotrienol (T3) bioavailability by combining it with OSA and then converting it into a nanoemulsion. The creation of the nanoemulsions ASG-T3U, ASG-T3U and ASG-T3U involved ultrasonication power at 300 W for 10, 20 and 30 cycles, respectively.
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