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Protein-ligand interaction prediction based on heterogeneity maps and data enhancement.
J Biomol Struct Dyn
March 2025
School of Mechatronic Engineering and automation, Shanghai University, Shanghai, China.
Prediction of protein-ligand interactions is critical for drug discovery and repositioning. Traditional prediction methods are computationally intensive and limited in modeling structural changes. In contrast, data-driven deep learning methods significantly reduce computational costs and offer a more efficient approach for drug discovery.
View Article and Find Full Text PDFEnablers and Barriers to an Experience-Based Co-Design Process to Develop Service Improvements in Enhanced Community Care in Ireland: A Qualitative Study.
Health Expect
April 2025
Department of Psychology, University of Limerick, Limerick, Ireland.
Background: Experience-Based Co-Design (EBCD) is a popular collaborative process where service users and healthcare providers share their experiences of using and delivering services to identify ways to adapt services to enhance those experiences.
Objective: This study aimed to identify enablers and barriers to the successful implementation of EBCD as part of Ireland's recently adopted Enhanced Community Care (ECC) programme.
Design: Service users and staff at two sites (N = 17) participated in an accelerated EBCD process designed to enhance service provision for older people and those living with chronic conditions.
Tetrahedrite Nanocomposites for High Performance Thermoelectrics.
Nanomaterials (Basel)
February 2025
Centro de Ciências e Tecnologias Nucleares (C2TN), Departamento de Engenharia e Ciências Nucleares (DECN), Instituto Superior Técnico, Universidade de Lisboa, Campus Tecnológico e Nuclear, 2695-066 Bobadela, Portugal.
Thermoelectric (TE) materials offer a promising solution to reduce green gas emissions, decrease energy consumption, and improve energy management due to their ability to directly convert heat into electricity and vice versa. Despite their potential, integrating new TE materials into bulk TE devices remains a challenge. To change this paradigm, the preparation of highly efficient tetrahedrite nanocomposites is proposed.
View Article and Find Full Text PDFA Biomimetic Sweeping Microrobot for Active Therapy of Ulcerative Colitis.
Adv Mater
March 2025
NMPA Key Laboratory for Research and Evaluation of Drug Metabolism & Guangdong Provincial Key Laboratory of New Drug Screening, School of Pharmaceutical Sciences, Southern Medical University, Guangzhou, 510515, China.
Overproduction of pathogenic cell-free DNA (cfDNA) and reactive oxygen species (ROS) plays crucial roles in the onset and perpetuation of ulcerative colitis (UC). Inspired by sweeping robots, a magnesium@polylactic acid-glycolic acid copolymer@polyethylenimine (Mg@PLGA@PEI) microswimmer capable of cleaning off deleterious disease triggers along its path of progress is designed. Mg@PLGA@PEI is successfully synthesized by adopting a core-shell structure with a small opening which allows for Mg-water reaction.
View Article and Find Full Text PDFFluor-Predictor: An Interpretable Tool for Multiproperty Prediction and Retrieval of Fluorescent Dyes.
J Chem Inf Model
March 2025
Shanghai Frontiers Science Center of Optogenetic Techniques for Cell Metabolism, Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China.
With the rapid advancements in the field of fluorescent dyes, accurate prediction of optical properties and efficient retrieval of dye-related data are essential for effective dye design. However, there is a lack of tools for comprehensive data integration and convenient data retrieval. Moreover, existing prediction models mainly focus on a single property of fluorescent dyes and fail to account for the diverse fluorophores and solutions in a systematic manner.
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