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Thermal Titration Molecular Dynamics: The Revenge of the Fragments.
J Chem Inf Model
January 2025
Molecular Modeling Section (MMS), Department of Pharmaceutical and Pharmacological Sciences, University of Padova, via Marzolo 5, Padova 35131, Italy.
During the last 20 years, the fragment-based drug discovery approach gained popularity in both industrial and academic settings due to its efficient exploration of the chemical space. This bottom-up approach relies on identifying high-efficiency small ligands (fragments) that bind to a target binding site and then rationally evolve them into mature druglike compounds. To achieve such a task, researchers rely on accurate information about the ligand binding mode, usually obtained through experimental techniques, such as X-ray crystallography or computer simulations.
View Article and Find Full Text PDFViral Mimetic Bacterial Outer Membrane Vesicles for Targeting Angiotensin-Converting Enzyme 2.
Int J Nanomedicine
January 2025
Department of Microbiology, Chungbuk National University, Cheongju, Republic of Korea.
Purpose: Outer membrane vesicles (OMVs) derived from Gram-negative bacteria naturally serve as a heterologous nano-engineering platform, functioning as effective multi-use nanovesicles for diagnostics, vaccines, and treatments against pathogens. To apply refined OMVs for human theranostic applications, we developed naturally exposed receptor-binding domain (RBD) OMVs grafted with antigen 43 as a minimal modular system targeting angiotensin-converting enzyme 2 (ACE2).
Methods: We constructed -derived OMVs using the antigen 43 autotransporter system to display RBD referred to as viral mimetic Ag43β700_RBD OMVs.
Desmoid Fibromatosis Involving the Retropharyngeal and Danger Spaces: A Case Report.
Cureus
December 2024
Diagnostic Radiology and Nuclear Medicine, Institute of Science Tokyo, Tokyo, JPN.
Desmoid fibromatosis (DF) is a rare, non-metastasizing but locally aggressive mesenchymal tumor arising from fibroblasts or myofibroblasts. We report a solitary case of DF involving the retropharyngeal and danger spaces, a location rarely documented. The patient, a woman in her 70s, presented with progressive pharyngeal discomfort over six months.
View Article and Find Full Text PDFDevelopment of an interpretable model for foot soft tissue stiffness based on gait plantar pressure analysis.
Front Bioeng Biotechnol
January 2025
Department of Physical Education, Tsinghua University, Beijing, China.
Purpose: Plantar soft tissue properties affect foot biomechanics during movement. This study aims to explore the relationship between plantar pressure features and soft tissue stiffness through interpretable neural network model. The findings could inform orthotic insole design.
View Article and Find Full Text PDFScalable and Precise Synthesis of Structurally Colored Bottlebrush Block Copolymers: Enabling Refined Color Calibration for Sustainable Photonic Pigments.
Angew Chem Int Ed Engl
January 2025
Tianjin University, Material Science and Engineering, 135 Yaguan Rd, Haihe Education Park, 300350, Tianjin, CHINA.
Self-assembled bottlebrush block copolymers (BBCPs) offer a vibrant, eco-friendly alternative to traditional toxic pigments and dyes, providing vivid structural colors with significantly reduced environmental impact. Scaling up the synthesis of these polymers for practical applications has been challenging with conventional batch methods, which suffer from slow mass and heat transfer, inadequate mixing, and issues with reproducibility. Precise control over molecular weight and dispersity remains a significant challenge for achieving finely tuned color appearances.
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