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Innovative epitopes in Protein-A an immuno-informatics approach to combat MDR-MRSA infections.
Front Cell Infect Microbiol
January 2025
Department of Haematology and Oncology, Shenzhen Children's Hospital, Shenzhen, China.
Background: Methicillin-resistant (MRSA) poses a significant challenge in clinical environments due to its resistance to standard antibiotics. Protein A (SpA), a crucial virulence factor of MRSA, undermines host immune responses, making it an attractive target for vaccine development. This study aimed to identify potential epitopes within SpA that could elicit robust immune responses, ultimately contributing to the combat against multidrug-resistant (MDR) MRSA.
View Article and Find Full Text PDFCrystal structure of submicron-sized sulfur particles using 3D ED obtained in atmospheric conditions.
Acta Crystallogr C Struct Chem
February 2025
Electron Microscopy for Materials Science (EMAT), University of Antwerp, Groenenborgerlaan 171, Antwerp, 2020, Belgium.
Lithium-sulfur batteries are a promising candidate for the next generation of rechargeable batteries. Despite extensive research on this system over the last decade, a complete understanding of the phase transformations has remained elusive. Conventional in-situ powder X-ray diffraction has struggled to determine the unit cell and space group of the polysulfides formed during charge and discharge cycles due to the high solubility of these solid products in the liquid electrolyte.
View Article and Find Full Text PDFSPONGE-FEP: An Automated Relative Binding Free Energy Calculation Accelerated by Selective Integrated Tempering Sampling.
J Chem Theory Comput
January 2025
College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China.
Computer-aided drug discovery (CADD) utilizes computational methods to accelerate the identification and optimization of potential drug candidates. Free energy perturbation (FEP) and thermodynamic integration (TI) play a critical role in predicting differences in protein binding affinities between drug molecules. Here, we implement SPONGE-FEP, which incorporates selective integrated tempering sampling (SITS) to enhance sampling efficiency and contains an automated workflow for relative binding free energy (RBFE) calculations.
View Article and Find Full Text PDFAccurate Prediction of Protein Complex Stoichiometry by Integrating AlphaFold3 and Template Information.
bioRxiv
January 2025
Department of Electrical Engineering and Computer Science, NextGen Precision Health, University of Missouri, Columbia, MO 65211, USA.
Protein structure prediction methods require stoichiometry information (i.e., subunit counts) to predict the quaternary structure of protein complexes.
View Article and Find Full Text PDFBackground: The development and approval of novel drugs are typically time-intensive and expensive. Leveraging a computational drug repurposing framework that integrates disease-relevant genetically regulated gene expression (GReX) and large longitudinal electronic medical record (EMR) databases can expedite the repositioning of existing medications. However, validating computational predictions of the drug repurposing framework remains a challenge.
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