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ModBind, a Rapid Simulation-Based Predictor of Ligand Binding and Off-Rates.
J Chem Inf Model
December 2024
Alivexis Inc., Daiichi Hibiya Building 7F, Shimbashi 1-18-21, Minato-ku, Tokyo 105-0004, Japan.
In rational drug discovery, both free energy of binding and the binding half-life () are important factors in determining the efficacy of drugs. Numerous computational methods have been developed to predict these important properties, many of which rely on molecular dynamics (MD) simulations. While binding free-energy methods (thermodynamic equilibrium predictions) have been well validated and have demonstrated the ability to drive daily synthesis decisions in a commercial drug discovery setting, the prediction of (kinetics predictions) has had limited validation, and predictive methods have largely not been deployed in drug discovery settings.
View Article and Find Full Text PDFConsistency of Dark Energy Survey Year 1 Galaxy Clusters with Planck.
Phys Rev Lett
November 2024
Department of Physics, Boise State University, Boise, Idaho 83725, USA.
The recent Dark Energy Survey Year 1 (DES-Y1) analysis of galaxy cluster abundances and weak lensing produced Ω_{m} and σ_{8} constraints in 5.6σ tension with those derived from Planck. It is suggested in that work that this tension is driven by unmodeled systematics in optical cluster selection.
View Article and Find Full Text PDFGlobal initiatives aim to curb tuberculosis (TB) by developing efficient vaccines and drugs against Mycobacterium tuberculosis (M. tb). The pressing need for innovative and swift anti-TB drug screening methods, due to the drawbacks of traditional approaches, is met by employing Structure-based virtual screening (SBVS) and machine learning (ML) in drug discovery.
View Article and Find Full Text PDFTransforming global public health: Climate collaboration, political challenges, and systemic change.
J Infect Public Health
January 2025
Department of Surgery, Institute of Clinical Sciences, Sahlgrenska Academy, Gothenburg University, Sweden; Center for Disaster Medicine, Gothenburg University, Sweden; Gothenburg Emergency Medicine Research Group (GEMREG), Sahlgrenska Academy, Gothenburg University, Sweden. Electronic address:
Amidst the global challenges of the 21st century, an urgent call emerges to redefine global public health in response to the multifaceted threats of climate change, political denial, and systemic barriers. This study employs a critical analysis approach, combining a narrative literature review with Action Research, to assess the health impacts of climate change and identify pathways for resilience. Direct and indirect implications-ranging from heat-related illnesses and vector-borne diseases to mental health challenges and displacement-are highlighted, alongside barriers posed by governance structures and economic disparities.
View Article and Find Full Text PDFAluminium nanoparticle-based ultra-wideband high-performance polarizer.
Heliyon
October 2024
Department of Electrical and Electronic Engineering, Bangladesh University of Engineering and Technology, Dhaka, 1205, Bangladesh.
Article Synopsis
- - The study focuses on the development of high-quality nanoscale wideband polarizers using aluminum (Al) dimer nanostructures, which have shown superior performance compared to traditional wire-grid designs, especially in the near-infrared (NIR) and terahertz (THz) ranges.
- - A novel nanoparticle polarizer design features semi-immersed Al nano-dimers on a calcium fluoride (CaF) substrate, achieving an impressive extinction ratio exceeding 55 dB across a 0.2 to 9 THz range, with peak values of 60 dB in the THz region.
- - The research evaluates key performance parameters including insertion loss (about 1 dB) and overall
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