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Computational Methods for Modeling Lipid-Mediated Active Pharmaceutical Ingredient Delivery.
Mol Pharm
January 2025
Regional Center of Advanced Technologies and Materials, Czech Advanced Technology and Research Institute (CATRIN), Palacký University Olomouc, Šlechtitelů 27, 779 00 Olomouc, Czech Republic.
Lipid-mediated delivery of active pharmaceutical ingredients (API) opened new possibilities in advanced therapies. By encapsulating an API into a lipid nanocarrier (LNC), one can safely deliver APIs not soluble in water, those with otherwise strong adverse effects, or very fragile ones such as nucleic acids. However, for the rational design of LNCs, a detailed understanding of the composition-structure-function relationships is missing.
View Article and Find Full Text PDFModulation of Electrochemical Reactions through External Stimuli: Applications in Oxygen Evolution Reaction and Beyond.
ACS Nano
January 2025
Department of Materials Science and Engineering, National University of Singapore, Singapore 117575, Singapore.
Electrochemical water splitting is a promising method for generating green hydrogen gas, offering a sustainable approach to addressing global energy challenges. However, the sluggish kinetics of the anodic oxygen evolution reaction (OER) poses a great obstacle to its practical application. Recently, increasing attention has been focused on introducing various external stimuli to modify the OER process.
View Article and Find Full Text PDFWhy does silicon have an indirect band gap?
Mater Horiz
January 2025
Department of Materials Science, University of Michigan, Ann Arbor, Michigan 48109, USA.
It is difficult to intuit how electronic structure features-such as band gap magnitude, location of band extrema, effective masses, -arise from the underlying crystal chemistry of a material. Here we present a strategy to distill sparse and chemically-interpretable tight-binding models from density functional theory calculations, enabling us to interpret how multiple orbital interactions in a 3D crystal conspire to shape the overall band structure. Applying this process to silicon, we show that its indirect gap arises from a competition between first and second nearest-neighbor bonds-where second nearest-neighbor interactions pull the conduction band down from Γ to X in a cosine shape, but the first nearest-neighbor bonds push the band up near X, resulting in the characteristic dip of the silicon conduction band.
View Article and Find Full Text PDFSemi-mechanistic efficacy model for PARP + ATR inhibitors-application to rucaparib and talazoparib in combination with gartisertib in breast cancer PDXs.
Br J Cancer
January 2025
Physiomics PLC, Abingdon, UK.
Background: Promising cancer treatments, such as DDR inhibitors, are often challenged by the heterogeneity of responses in clinical trials. The present work aimed to build a computational framework to address those challenges.
Methods: A semi-mechanistic pharmacokinetic-pharmacodynamic model of tumour growth inhibition was developed to investigate the efficacy of PARP and ATR inhibitors as monotherapies, and in combination.
Light-up lipid droplets dynamic behaviors using rationally designed carbon dots.
Talanta
January 2025
Institute of Environmental Science and School of Chemistry and Chemical Engineering, Shanxi University, Taiyuan, 030006, China. Electronic address:
Article Synopsis
- Lipid droplets (LDs) are crucial organelles for lipid storage and metabolism in cells, and imaging them can reveal their biological roles.
- Researchers developed LD-targeted carbon dots (LD-CDs) using a Schiff base reaction, which exhibit strong sensitivity to changes in solvent polarity due to their unique charge transfer characteristics.
- These LD-CDs not only specifically illuminate LDs and distinguish cancer cells from normal ones but also track dynamic cellular processes like lipophagy and lipid metabolism in living cells and zebrafish.
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