Assessment of vascularity of conjunctiva has many diagnostic and prognostic applications, thus creation of computational methods for its fast and objective assessment is of importance. Here we provide two different methods for estimation of conjunctiva's vascularity from color digital images, with our best results showing a correlation coefficient of 0.89 between the predicted and ground truth values using a committee of artificial neural networks.
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http://dx.doi.org/10.1109/EMBC.2012.6346223 | DOI Listing |
J Chem Inf Model
January 2025
Zhejiang Laboratory, Hangzhou 311100, Zhejiang, China.
Deoxyribonucleic acid (DNA) serves as a repository of genetic information in cells and is a critical molecular target for various antibiotics and anticancer drugs. A profound understanding of small molecule interaction with DNA is crucial for the rational design of DNA-targeted therapies. While the molecular mechanics/Poisson-Boltzmann surface area (MM/PBSA) and molecular mechanics/generalized Born surface area (MM/GBSA) approaches have been well established for predicting protein-ligand binding, their application to DNA-ligand interactions has been less explored.
View Article and Find Full Text PDFJ Comput Chem
January 2025
Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington, USA.
Projection-based embedding theory (PBET) is used to calculate and assess the challenging spin-crossover energies for a selection of small Fe-containing systems by embedding the metal center into the frozen potential of the ligands. MP2, CCSD, and CCSD(T) are embedded in potentials from the SCAN and rSCAN functionals and compared with the canonical values for the constituent methods and previously reported reference values. Considering the PBET calculations as a correction for the underlying DFT, the embedding calculations are able to provided improvement for most cases.
View Article and Find Full Text PDFMed Phys
January 2025
National Institute for Mathematical Sciences, Daejeon, Republic of Korea.
Background: In X-ray computed tomography (CT), metal-induced beam hardening artifacts arise from the complex interactions between polychromatic X-ray beams and metallic objects, leading to degraded image quality and impeding accurate diagnosis. A previously proposed metal-induced beam hardening correction (MBHC) method provides a theoretical framework for addressing nonlinear artifacts through mathematical analysis, with its effectiveness demonstrated by numerical simulations and phantom experiments. However, in practical applications, this method relies on precise segmentation of highly attenuating materials and parameter estimations, which limit its ability to fully correct artifacts caused by the intricate interactions between metals and other dense materials, such as bone or teeth.
View Article and Find Full Text PDFAdv Sci (Weinh)
January 2025
Department of Biological and Biomedical Sciences, Rowan University, Glassboro, NJ, 08028, USA.
Single-cell chromatin conformation capture (scHi-C) techniques have evolved to provide significant insights into the structural organization and regulatory mechanisms in individual cells. Although many scHi-C protocols have been developed, they often involve intricate procedures and the resulting data are sparse, leading to computational challenges for systematic data analysis and limited applicability. This review provides a comprehensive overview, quantitative evaluation of thirteen protocols and practical guidance on computational topics.
View Article and Find Full Text PDFChemphyschem
January 2025
University of Alicante Faculty of Sciences: Universitat d'Alacant Facultad de Ciencies, Physical Chemistry, Carretera San Vicente del Raspeig s/n, 03690, Alicante, SPAIN.
Zr-based metal-organic frameworks (MOFs) are typically employed in heterogeneous catalysis due to their porosity, chemical and thermal stability, and well-defined active sites. Density functional theory (DFT) is the workhorse to compute their electronic structure; however, it becomes very costly when dealing with reaction mechanisms involving large unit cells and vast configurational spaces. Semiempirical quantum mechanical (SQM) methods appear as an alternative approach to simulate such chemical systems at low computational cost, but their feasibility to model catalysis with MOFs is still unexplored.
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