High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor.

Despite the recent availability of vaccines against the acute respiratory syndrome coronavirus 2 (SARS-CoV-2), the search for inhibitory therapeutic agents has assumed importance especially in the context of emerging new viral variants. In this paper, we describe the discovery of a novel noncovalent small-molecule inhibitor, MCULE-5948770040, that binds to and inhibits the SARS-Cov-2 main protease (M) by employing a scalable high-throughput virtual screening (HTVS) framework and a targeted compound library of over 6.5 million molecules that could be readily ordered and purchased.

Theory of the Interfacial Dzyaloshinskii-Moriya Interaction in Rashba Antiferromagnets.

In antiferromagnetic (AFM) thin films, broken inversion symmetry or coupling to adjacent heavy metals can induce Dzyaloshinskii-Moriya (DM) interactions. Knowledge of the DM parameters is essential for understanding and designing exotic spin structures, such as hedgehog Skyrmions and chiral Néel walls, which are attractive for use in novel information storage technologies. We introduce a framework for computing the DM interaction in two-dimensional Rashba antiferromagnets.

Light-Induced Anisotropic Skyrmion and Stripe Phases in a Rashba Ferromagnet.

An external off-resonant pumping is proposed as a tool to control the Dzyaloshinskii-Moriya interaction (DMI) in ferromagnetic layers with strong spin-orbit coupling. Combining theoretical analysis with numerical simulations for an s-d-like model, we demonstrate that linearly polarized off-resonant light may help stabilize novel noncollinear magnetic phases by inducing a strong anisotropy of the DMI. We also investigate how with the application of electromagnetic pumping one can control the stability, shape, and size of individual Skyrmions to make them suitable for potential applications.

Synthesis of new vasotocin analogues: effects on renal water and ion excretion in rats.

Vasopressin and nonmammalian hormone vasotocin are known to increase the water permeability of mammalian collecting ducts, frog skin and the urinary bladder. Neurohypophysial nonapeptides have also been shown to interfere with the regulation of renal ion transport. The subject of this study was a search for vasopressin and vasotocin analogues with selective effects on renal water, sodium and potassium excretion.

Selecting optimal monitoring site locations for peak ambient particulate material concentrations using the MM5-CAMx4 numerical modelling system.

Installation of temporary or long term monitoring sites is expensive, so it is important to rationally identify potential locations that will achieve the requirements of regional air quality management strategies. A simple, but effective, numerical approach to selecting ambient particulate matter (PM) monitoring site locations has therefore been developed using the MM5-CAMx4 air pollution dispersion modelling system. A new method, 'site efficiency,' was developed to assess the ability of any monitoring site to provide peak ambient air pollution concentrations that are representative of the urban area.

NPIDB: a database of nucleic acids-protein interactions.

Unlabelled: The database NPIDB (Nucleic Acids-Protein Interaction DataBase) contains information derived from structures of DNA-protein and RNA-protein complexes extracted from PDB (1834 complexes in July 2007). It is organized as a collection of files in PDB format and is equipped with a web-interface and a set of tools for extracting biologically meaningful characteristics of complexes. The content of the database is weekly updated.

Improvement of predicted fine and total particulate matter (PM) composition by applying several different chemical scenarios: a winter 2005 case study.

A new method using several different chemical scenarios is developed to predict chemical composition of fine (PM2.5) and total (PM10) aerosol. This method improves the accuracy of predicted PM concentrations.

Analysis of conserved hydrophobic cores in proteins and supramolecular complexes.

The conserved hydrophobic core is an important feature of a family of protein domains. We suggest a procedure for finding and the analysis of conserved hydrophobic cores. The procedure is based on using an original program called CluD (http://monkey.