We propose a new approach for the protein tertiary structure prediction based on the concept of mini-threading. The method identifies useful fragments in Protein Data Bank (PDB) with variable lengths and retrieves spatial restraints. The multidimensional scaling method and least-squares minimization are used to build coarse-grain structural models. Our method uses the information in the PDB efficiently and the prediction time is in minutes when compared to hours and days required by existing methods.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1109/IEMBS.2006.259358 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Comparative study of degree, neighborhood and reverse degree based indices for drugs used in lung cancer treatment through QSPR analysis.
Sci Rep
January 2025
Department of Pharmacology and Toxicology, College of Pharmacy, King Saud University, 11461, Riyadh, Saudi Arabia.
Quantitative structure-property relationship (QSPR) modeling has emerged as a pivotal tool in the field of medicinal chemistry and drug design, offering a predictive framework for understanding the correlation between chemical structure and physicochemical properties. Topological indices are mathematical descriptors derived from the molecular graphs that capture structural features and connectivity, playing a crucial role in QSPR analysis by quantitatively relating chemical structures to their physicochemical properties and biological activities. Lung cancer is characterized by its aggressive nature and late-stage diagnosis, often limiting treatment options and significantly impacting patient survival rates.
View Article and Find Full Text PDFCadmium Pollution Deteriorates the Muscle Quality of Labeo rohita by Altering Its Nutrients and Intestinal Microbiota Diversity.
Biol Trace Elem Res
January 2025
Yunnan Collaborative Innovation Center for Plateau Lake Ecology and Environmental Health, College of Agronomy and Life Sciences, Kunming University, Kunming, 650214, China.
The detrimental effects of cadmium (Cd), a hazardous heavy metal, on fish have triggered global concerns. While the ecotoxicity of Cd on fish has been investigated, the impact of Cd on muscle quality and its correlation with the gut microbiota in fish remains scarce. To comprehensively uncover Cd effects based on preliminary muscle Cd deposition, relevant studies, and ecological Cd pollution data, we exposed Labeo rohita to Cd under concentrations of 0.
View Article and Find Full Text PDFDetermining the status of tertiary lymphoid structures in invasive pulmonary adenocarcinoma based on chest CT radiomic features.
Insights Imaging
January 2025
Department of Radiology, Renji Hospital, School of Medicine, Shanghai Jiao Tong University, Shanghai, China.
Objectives: The aim of this study was to determine the status of tertiary lymphoid structures (TLSs) using radiomic features in patients with invasive pulmonary adenocarcinoma (IA).
Methods: In this retrospective study, patients with IA from November 2015 to March 2024 were recruited from two independent centers (center 1, training and internal test data set; center 2, external test data set). TLS was divided into two groups according to hematoxylin-eosin staining.
Pain sensitivity mediates the relationship between empathy for pain and psychopathic traits.
Sci Rep
January 2025
Donders Institute for Brain, Cognition and Behavior, Radboud University, Thomas Van Aquinostraat 4, 6525, Nijmegen, The Netherlands.
Psychopathic traits and antisocial behavior show a well-documented relationship with decreased empathic processing. It has been proposed that a reduced own experience of pain leads to perceiving others' pain as less severe, which potentially facilitates exploitative, aggressive behavior towards others. We evaluated the link between psychopathic traits, experimental pain sensitivity and empathy for pain in a community sample (n = 74).
View Article and Find Full Text PDFAlkali and sulfate effects on mechanical properties and microscopic mechanisms of slag and fly ash geopolymers.
Sci Rep
January 2025
College of Hydraulic and Civil Engineering, Xinjiang Agricultural University, Urumqi, 830052, Xinjiang, People's Republic of China.
Aiming at the problem that it is difficult to realize low-cost, high-performance and large-scale utilization of cementitious materials prepared from bulk solid wastes, this paper constructs a set of composite cementitious system based on alkaline activation of slag and fly ash (FA) by calcium carbide slag (CCS) and synergistic activation of sodium sulfate (NaSO) as a chemical dopant. The influence of factors such as solid waste type, mixing ratio, and NaSO content on the mechanical properties of composite cementitious systems was investigated by assessing compressive strength and analyzing microstructure using XRD, SEM-EDS, and FTIR. The test results indicate that CCS and NaSO exert significant influences on the strength of the composite cementitious system.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!