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Virtual screening: hope, hype, and the fine line in between.
Expert Opin Drug Discov
January 2025
Department of Radiology, Molecular Imaging Innovations Institute (MI3), Weill Cornell Medicine, New York, NY, USA.
Introduction: Technological advancements in virtual screening (VS) have rapidly accelerated its application in drug discovery, as reflected by the exponential growth in VS-related publications. However, a significant gap remains between the volume of computational predictions and their experimental validation. This discrepancy has led to a rise in the number of unverified 'claimed' hits which impedes the drug discovery efforts.
View Article and Find Full Text PDFAdsorption structures and bonding states of cesium and barium adsorbed on various sites of vermiculite.
Sci Total Environ
January 2025
Department of Earth and Planetary Science, Graduate School of Science, The University of Tokyo, Bunkyo, Tokyo 113-0033, Japan; Isotope Science Center, The University of Tokyo, Bunkyo, Tokyo 113-0032, Japan. Electronic address:
The adsorption reaction on clay minerals is crucial for understanding the environmental behavior of various cations, including cesium (Cs). However, its details remain unclear because of multiple adsorption sites of the clay minerals, a significant difference between concentrations in the atomic-scale experiments and the actual environment, and difficulties of evaluating bonding states of the adsorbed cations. It is expected that systematic experiments at the atomic-scale with a wide concentration range and application of density functional theory (DFT) calculations overcome the problems and bring crucial insights to link laboratory experiment results with environmental sample analysis.
View Article and Find Full Text PDFHow do trees fail in intraspecific competition? A test for the roles of non-structural carbohydrates and stoichiometries in Pinus massoniana.
Plant Physiol Biochem
January 2025
College of Life Sciences, Zhejiang University, Hangzhou, Zhejiang, 310058, China. Electronic address:
Competition is ubiquitous and an important driver of tree mortality. Non-structural carbohydrates (NSCs, including soluble sugars and starch) and C-N-P stoichiometries are affected by the competitive status of trees and, in turn, physiologically determine tree growth and survival in competition. However, the physiological mechanisms behind tree mortality caused by intraspecific competition remain unclear.
View Article and Find Full Text PDFEvolutionary Trajectories of Shoots vs. Roots: Plant Volatile Metabolomes Are Richer but Less Structurally Diverse Belowground in the Tropical Tree Genus .
Plants (Basel)
January 2025
Department of Biological Sciences, Binghamton University, Binghamton, NY 13902, USA.
The breadth and depth of plant leaf metabolomes have been implicated in key interactions with plant enemies aboveground. In particular, divergence in plant species chemical composition-amongst neighbors, relatives, or both-is often suggested as a means of escape from insect herbivore enemies. Plants also experience strong pressure from enemies such as belowground pathogens; however, little work has been carried out to examine the evolutionary trajectories of species' specialized chemistries in both roots and leaves.
View Article and Find Full Text PDFThe Physicochemical and Rheological Properties of Green Banana Flour-Wheat Flour Bread Substitutions.
Plants (Basel)
January 2025
Faculty of Science, School of Agriculture, Food and Ecosystem Sciences, The University of Melbourne, Parkville, VIC 3010, Australia.
Functional foods are currently receiving increasing popularity in diet modification. Green bananas contain far more dietary fiber (DF) and resistant starch (RS) than mature bananas. The potential for integrating these vital components into food, such as bread, has expanded.
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