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KaMLs for Predicting Protein p Values and Ionization States: Are Trees All You Need?
J Chem Theory Comput
January 2025
Department of Pharmaceutical Sciences, University of Maryland School of Pharmacy, Baltimore, Maryland 21201, United States.
Despite its importance in understanding biology and computer-aided drug discovery, the accurate prediction of protein ionization states remains a formidable challenge. Physics-based approaches struggle to capture the small, competing contributions in the complex protein environment, while machine learning (ML) is hampered by the scarcity of experimental data. Here, we report the development of p ML (KaML) models based on decision trees and graph attention networks (GAT), exploiting physicochemical understanding and a new experiment p database (PKAD-3) enriched with highly shifted p's.
View Article and Find Full Text PDFTherapeutic benefits of glycerol in dry eye disease.
Front Med (Lausanne)
January 2025
Department of Physiology, Medical College of Georgia at Augusta University, Augusta, GA, United States.
Dry eye disease (DED) is one of the most commonly diagnosed eye disorders, with a prevalence ranging from 5 to 50%, depending on the geographic location. DED is a multifactorial disorder of the tears and ocular surface, which results in symptoms of discomfort, visual disturbance, and tear film instability with potential damage to the ocular surface. It is also accompanied by increased osmolarity of the tear film and inflammation of the surface of the eye.
View Article and Find Full Text PDFMushroom poisoning: An updated review.
Turk J Emerg Med
January 2025
Department of Emergency Medicine, Çukurova University School of Medicine, Adana, Türkiye.
Mushrooms have been consumed frequently worldwide since ancient times. In addition to edible and harmless species, there are also poisonous species that cause a wide range of clinical syndromes, from simple gastrointestinal (GI) irritation to death. However, it is not possible to distinguish the poisonous species from some edible species morphologically.
View Article and Find Full Text PDFThe effect of verdict system on juror decisions: a quantitative meta-analysis.
Psychiatr Psychol Law
January 2024
School of Psychology and Neuroscience, University of Glasgow, Glasgow, UK.
We study the effect of the Scottish three-verdict system (guilty, not guilty, not proven) and the Anglo-American two-verdict system (guilty, not guilty) on juror decisions by combining data sets from 10 mock trials reported in suitable studies. A logistic regression with random effects uses the exact number of convictions and acquittals in 10 mock trials from a total of 1778 jurors to reliably estimate the effect of verdict system. We found a statistically significant verdict effect suggesting that the odds for a conviction by a juror are about 0.
View Article and Find Full Text PDFSpin-orbit interaction driven terahertz nonlinear dynamics in transition metals.
Npj Spintron
January 2025
Helmholtz-Zentrum Dresden-Rossendorf, Dresden, Germany.
The interplay of electronic charge, spin, and orbital currents, coherently driven by picosecond long oscillations of light fields in spin-orbit coupled systems, is the foundation of emerging terahertz lightwave spintronics and orbitronics. The essential rules for how terahertz fields interact with these systems in a nonlinear way are still not understood. In this work, we demonstrate a universally applicable electronic nonlinearity originating from spin-orbit interactions in conducting materials, wherein the interplay of light-induced spin and orbital textures manifests.
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