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Extremal structures with embedded prefailure indicators.
Proc Natl Acad Sci U S A
February 2025
Department of Construction Sciences, Lund University, Lund SE-22100, Sweden.
Preemptive identification of potential failure under loading of engineering structures is a critical challenge. Our study presents an innovative approach to design built-in prefailure indicators within multiscale structural designs with optimized load carrying capabilities utilizing the design freedom of topology optimization. The indicators are engineered to visibly signal load conditions approaching the global critical buckling load at predefined locations.
View Article and Find Full Text PDFComputational analysis of the effect of a binding protein (RbpA) on the dynamics of Mycobacterium tuberculosis RNA polymerase assembly.
PLoS One
January 2025
Molecular Biophysics Unit, Indian Institute of Science, Bengaluru, Karnataka, India.
Article Synopsis
- RbpA is a critical protein for Mycobacterium tuberculosis growth, impacting transcription and antibiotic response, but its regulatory mechanisms are not fully understood.
- Significant structural changes in RNA polymerase occur when it interacts with RbpA, revealing important amino acids for transcription regulation and dynamic behavior of the complex.
- The study identifies potential ligands for RbpA's interaction site, laying the groundwork for future research on developing inhibitors that target RbpA's regulatory role in transcription.
AutoPVPrimer: A comprehensive AI-Enhanced pipeline for efficient plant virus primer design and assessment.
PLoS One
January 2025
Department of Surgical and Medical Sciences, Magna Graecia University of Catanzaro, Catanzaro, Italy.
Plant viruses pose a significant threat to global agriculture and require efficient tools for their timely detection. We present AutoPVPrimer, an innovative pipeline that integrates artificial intelligence (AI) and machine learning to accelerate the development of plant virus primers. The pipeline uses Biopython to automatically retrieve different genomic sequences from the NCBI database to increase the robustness of the subsequent primer design.
View Article and Find Full Text PDFAccurate Physics-Based Prediction of Binding Affinities of RNA- and DNA-Targeting Ligands.
J Chem Inf Model
January 2025
Schrödinger Incorporated, Cambridge, Massachusetts 02142, United States.
Article Synopsis
- Predicting how well ligands bind to nucleic acids is challenging, which limits the development of small-molecule drugs for diseases like cancer and infections.
- Recent advancements in computational methods, particularly free-energy perturbation (FEP), have improved predictions for protein-ligand binding affinities, but its effectiveness for nucleic acids was unclear.
- This study found that using FEP+ software with the OPLS4 force field can accurately predict binding energies for over 100 ligands interacting with DNA/RNA, achieving predictions that closely match experimental data and could aid drug discovery.
Relaxin in pregnancy: a narrative review of a pleiotropic molecule.
Minerva Obstet Gynecol
January 2025
Unit of Obstetrics and Gynecology, Department of Medical and Surgical Sciences for Mothers, Children and Adults, Policlinic University Hospital, University of Modena and Reggio Emilia, Modena, Italy.
Introduction: Relaxin is a hormone primarily produced by the corpus luteum during pregnancy, and it plays a critical role in various physiological processes related to pregnancy and childbirth.
Evidence Acquisition: Studies have suggested a possible link between relaxin levels and preterm birth. Relaxin's effects on the cervix and pelvic ligaments suggest it could influence the mode of delivery.
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