Thermal Titration Molecular Dynamics: The Revenge of the Fragments.

During the last 20 years, the fragment-based drug discovery approach gained popularity in both industrial and academic settings due to its efficient exploration of the chemical space. This bottom-up approach relies on identifying high-efficiency small ligands (fragments) that bind to a target binding site and then rationally evolve them into mature druglike compounds. To achieve such a task, researchers rely on accurate information about the ligand binding mode, usually obtained through experimental techniques, such as X-ray crystallography or computer simulations.

Epitaxial CuO Thin Films Deposited from Solution: the Enabling Role of Cu Diffusion into the GaAs Substrate.

Cuprous oxide (CuO) thin films were chemically deposited from a solution onto GaAs(100) and (111) substrates using a simple three-component solution at near-ambient temperatures (10-60 °C). Interestingly, a similar deposition onto various other substrates including Si(100), Si(111), glass, fluorine-doped tin oxide, InP, and quartz resulted in no film formation. Films deposited on both GaAs(100) and (111) were found alongside substantial etching of the substrates.

Search for Fractionally Charged Particles with CUORE.

The Cryogenic Underground Observatory for Rare Events (CUORE) is a detector array comprised by 988 5  cm×5  cm×5  cm TeO_{2} crystals held below 20 mK, primarily searching for neutrinoless double-beta decay in ^{130}Te. Unprecedented in size among cryogenic calorimetric experiments, CUORE provides a promising setting for the study of exotic throughgoing particles. Using the first tonne year of CUORE's exposure, we perform a search for hypothesized fractionally charged particles (FCPs), which are well-motivated by various standard model extensions and would have suppressed interactions with matter.

Potent and Selective Human 5-HT Serotonin Receptor Antagonists: 4'-Cyano-(N)-methanocarba-adenosines by Synthetic Serendipity.

Rigidified nucleoside derivatives with (N)-methanocarba replacement of ribose have been repurposed as peripheral subtype-selective 5-HT serotonin receptor antagonists for heart and lung fibrosis and intestinal/vascular conditions. 4'-Cyano derivative (MRS8209; , 4.27 nM) was 47-fold (human binding, but not rat and mouse) and 724-fold (functionally) selective at 5-HTR, compared to antitarget 5-HTR, and predicted to form a stable receptor complex using docking and molecular dynamics.

Chronic diseases among women of reproductive age in primary care: prevalence and associated factors.

Objective: To analyze the prevalence and associated factors with chronic diseases among women of reproductive age in primary health care.

Method: Cross-sectional study conducted with 397 women of reproductive age living in northern Paraná, Brazil. Data were collected from July 2019 to September 2020.