Combination therapy, which involves the use of multiple drugs, has emerged as a promising approach to cancer treatment. However, traditional combination therapy development is constrained by the vast experimental design space, requiring exhaustive te...
Microplastics (MPs) and nanoplastics (NPs) present formidable global environmental challenges with serious risks to human health and ecosystem sustainability. Despite their significance, the accurate assessment of environmental MP and NP pollution re...
Journal of chemical theory and computation
May 13, 2025
The dissociation or off rate, , of a drug molecule has been shown to be more relevant to efficacy than affinity for selected systems, motivating the development of predictive computational methodologies. These are largely based on enhanced-sampling m...
Journal of chemical theory and computation
May 13, 2025
Accurately modeling enzyme reactions through direct machine learning/molecular mechanics simulations remains challenging in describing the electrostatic coupling between the QM and MM subsystems. In this work, we proposed a reweighting ME (mechanic e...
Journal of chemical theory and computation
May 13, 2025
Machine learning has emerged as a promising approach for predicting molecular properties of proteins, as it addresses limitations of experimental and traditional computational methods. Here, we introduce GSnet, a graph neural network (GNN) trained to...
Electrospun drug-loaded polymeric nanofibers can improve the efficacy of therapeutics for a variety of implications. By design, these biomaterial platforms can enhance drug bioavailability and site-specific delivery while reducing off-target toxiciti...
Accurately quantifying greenhouse gas (GHG) emissions is crucial for organizations to measure and mitigate their environmental impact. Life cycle assessment (LCA) estimates the environmental impacts throughout a product's entire lifecycle, from raw m...
Journal of computer assisted tomography
May 13, 2025
Artificial intelligence (AI) is the most revolutionizing development in the health care industry in the current decade, with diagnostic imaging having the greatest share in such development. Machine learning and deep learning (DL) are subclasses of A...
PURPOSE/AIMS: Despite advances in healthcare, the incidence of in-hospital cardiac arrest (IHCA) has continued to rise for the past decade. Identifying those patients at risk has proven challenging. Our objective was to conduct a systematic review of...
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