We discuss the efficient computation of the auxiliary integrals that arise when resolutions of two-electron operators (specifically, the Coulomb operator [T. Limpanuparb, A. T. B. Gilbert, and P. M. W. Gill, J. Chem. Theory Comput. 7, 830 (2011)] and the long-range Ewald operator [T. Limpanuparb and P. M. W. Gill, J. Chem. Theory Comput. 7, 2353 (2011)]) are employed in quantum chemical calculations. We derive a recurrence relation that facilitates the generation of auxiliary integrals for Gaussian basis functions of arbitrary angular momentum and propose a near-optimal algorithm for its use.
Download full-text PDF |
Source |
---|---|
http://dx.doi.org/10.1063/1.3691829 | DOI Listing |
Bioinformatics
January 2025
Department of Biostatistics, City University of Hong Kong, 83 Tat Chee Avenue, Hong Kong, China.
Motivation: Fine-mapping aims to prioritize causal variants underlying complex traits by accounting for the linkage disequilibrium of GWAS risk locus. The expanding resources of functional annotations serve as auxiliary evidence to improve the power of fine-mapping. However, existing fine-mapping methods tend to generate many false positive results when integrating a large number of annotations.
View Article and Find Full Text PDFComput Biol Med
January 2025
Institute of Biomedical Informatics, National Yang Ming Chiao Tung University, Taipei, Taiwan. Electronic address:
Background: Hip fractures are a significant public health issue, particularly among the elderly population. Pelvic radiographs (PXRs) play a crucial role in diagnosing hip fractures and are commonly used for their evaluation. Previous research has demonstrated promising performance in classification models for hip fracture detection.
View Article and Find Full Text PDFBiomark Res
January 2025
Institute of Biochemistry and Molecular Biology, College of Life Sciences, China Medical University, Taichung, Taiwan.
Background: Up to 23% of breast cancer patients recurred within a decade after trastuzumab treatment. Conversely, one trial found that patients with low HER2 expression and metastatic breast cancer had a positive response to trastuzumab-deruxtecan (T-Dxd). This indicates that relying solely on HER2 as a single diagnostic marker to predict the efficacy of anti-HER2 drugs is insufficient.
View Article and Find Full Text PDFJ Chem Inf Model
January 2025
School of Computer Science and Engineering, Nanjing University of Science and Technology, Nanjing 210094, China.
The accurate identification of protein-nucleotide binding residues is crucial for protein function annotation and drug discovery. Numerous computational methods have been proposed to predict these binding residues, achieving remarkable performance. However, due to the limited availability and high variability of nucleotides, predicting binding residues for diverse nucleotides remains a significant challenge.
View Article and Find Full Text PDFPhysiol Meas
January 2025
Academy of Military Science of the People's Liberation Army, Beijing, 100073, CHINA.
Objective: Humanity faces many health challenges, among which respiratory diseases are one of the leading causes of human death. Existing AI-driven pre-diagnosis approaches can enhance the efficiency of diagnosis but still face challenges. For example, single-modal data suffer from information redundancy or loss, difficulty in learning relationships between features, and revealing the obscure characteristics of complex diseases.
View Article and Find Full Text PDFEnter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!