The diagnosis of prostate cancer (PCa) is limited by the low specificity of prostate-specific antigen (PSA) testing, which contributes to overdiagnosis and patient exposure to unnecessary invasive prostate biopsies. Here, we report a urine-based diag... read more
Journal of chemical theory and computation
Apr 28, 2026
Density functional theory (DFT) is the workhorse of modern reactions and materials modeling. While the exact functional remains unknown, many approximations to it have been constructed either by hand-crafting functional forms to satisfy exact constra... read more
Journal of chemical information and modeling
Apr 28, 2026
Modeling molecular crystals requires addressing two main challenges: (i) maintaining the integrity of chemically bonded molecular units during structural operations and (ii) translating experimental crystallographic data, which often include disorder... read more
INTRODUCTION: Autoimmune thyroid diseases (AITDs), including Graves' disease and Hashimoto's thyroiditis, arise from genetic, epigenetic, and environmental disruption of immune tolerance. These conditions represent the extremes of thyroid autoimmunit... read more
Carbapenem-resistant Gram-negative bacteria pose a critical clinical challenge, largely due to the dissemination of class A Klebsiella pneumoniae carbapenemases (KPCs). Residue 104 in the α3-α4 loop of KPC enzymes forms part of a hydrophobic node inf... read more
B cells and the antibodies they produce are vital to health and survival, motivating research on the details of the mutational and evolutionary processes in the germinal centers (GCs) from which mature B cells arise. It is known that B cells with hig... read more
OBJECTIVES: To determine whether an artificial-intelligence-driven Clinical Deterioration Index (CDI) could identify geriatric hip-fracture patients at risk of early postoperative complications and to establish an orthopaedic-specific cutoff that ide... read more
This study presents a new approach to wood species identification using laser-induced breakdown spectroscopy (LIBS) combined with stacked machine learning techniques. The research analyzed 700 samples comprising nine Dalbergia species and nine additi... read more
Journal of chemical theory and computation
Apr 28, 2026
First-principles molecular simulations provide fundamental insights into the structure-property relationships of materials, but their high computational cost limits large-scale applications. With the advent of machine learning interatomic potentials ... read more
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