Grid technologies enable flexible coupling and sharing of computers, instruments and storage. Grids can provide technical solutions to the volume of data and computational demands associated with drug discovery by delivering larger computing capability (flexible resource sharing), providing coordinated access to large data resources and enabling novel online exploration (coupling computing, data and instruments online). Here, we illustrate this potential by describing two applications: the use of desktop PC grid technologies for virtual screening, and distributed X-ray structure reconstruction and online visualization.
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http://dx.doi.org/10.1016/s1359-6446(02)02369-3 | DOI Listing |
Phys Chem Chem Phys
January 2025
Department of Chemical Engineering, Delft University of Technology, Van der Maasweg 9, Delft, 2629HZ, The Netherlands.
The fractal structure of aggregates consisting of primary nanoparticles naturally arises during their synthesis. While typically considered to be a fully stochastic process, we suspect long-range interactions, in particular van der Waals forces, to induce an active pull on particles, altering the clustering process. Using an off-grid 3D model, we show that an active pull decreases the density and fractal dimension of formed clusters.
View Article and Find Full Text PDFIndian J Clin Biochem
January 2025
College of Nursing, Al-Kitab University, Kirkuk, Iraq.
Adrenal insufficiency (AI) is a serious disorder characterized by the adrenal glucocorticoid deficiency. Regardless of the etiology, AI patients need long-term replacement therapy for glucocorticoids and, in some cases, for mineralocorticoids. The replacement therapy cannot completely mirror the physiological secretion patterns, and therefore, glucocorticoid excess is a common sequela in AI patients.
View Article and Find Full Text PDFJ Paleolimnol
December 2024
Institute of Geography and Oeschger Center for Climate Change Research, University of Bern, Hallerstrasse 12, 3012 Bern, Switzerland.
Unlabelled: Cyanobacteria are ubiquitous aquatic organisms with a remarkable evolutionary history reaching as far as 1.9 Ga. They play a vital role in ecosystems yet also raise concerns due to their association with harmful algal blooms.
View Article and Find Full Text PDFJ Diabetes Metab Disord
June 2025
Center for Global Health Research, Saveetha Institute of Medical and Technical Sciences, Saveetha Medical College and Hospitals, Saveetha University, Chennai, India.
Objectives: Liver fibrosis resulting from nonalcoholic fatty liver disease (NAFLD) and metabolic disorders is highly prevalent in patients with severe obesity and poses a significant health challenge. However, there is a lack of data on the effectiveness of noninvasive factors in predicting liver fibrosis. Therefore, this study aimed to assess the relationship between these factors and liver fibrosis through a machine learning approach.
View Article and Find Full Text PDFSci Rep
January 2025
Department of Theoretical Electrical Engineering and Diagnostics of Electrical Equipment, Institute of Electrodynamics, National Academy of Sciences of Ukraine, Beresteyskiy, 56, Kyiv-57, Kyiv, 03680, Ukraine.
Transmission lines are vital for delivering electricity over long distances, yet they face reliability challenges due to faults that can disrupt power supply and pose safety risks. This research introduces a novel approach for fault detection and classification by analyzing voltage and current patterns across transmission line phases. Leveraging a comprehensive dataset of diverse fault scenarios, various machine learning algorithms-including Random Forest (RF), K-Nearest Neighbors (KNN), and Long Short-Term Memory (LSTM) networks-are evaluated.
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