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Abstract Three chromophores 5a-c based on the diphenylamine (donor), thiazole (π-core) and acrylonitrile (acceptor) were synthesized and characterized by IR, NMR, MS analyses. The donor–acceptor chromophores 5a-c were...

The understanding of the prototropic lactam/lactim/enol equilibrium and the E/Z isomerism around the N-C(O) bond in amides is important for the determination of different physicochemical properties in compounds, moreover...

Fungi play a predominant role in microbial infections with serious health risk to immunocompromised individuals, including AIDS, cancer, diabetics, newborns and elderly patients. Fungi specific riboflavin metabolism invo...

Microbial interactions play a decisive role in fermentation dynamics and final wine quality. The sequential co-inoculation of non-conventional yeasts with Saccharomyces cerevisiae has been proposed as a strategy to enhan...

A novel full-atom multiscale method, combining different computational approaches and aimed to describe diffusion of multiple ions in anion exchange membranes (AEM), is presented. The method is used to evaluate diffusion...

Pain after surgery is of major perioperative concern because it is associated with substantial complications, including chronic post-surgical pain (CPSP) development. The CPSP incidence is high, and its accurate predicti...

Members of Polygala sections Clinclinia and Monninopsis, from the New World Clade (NWC), inhabit arid to humid habitats along the American continent. Although knowledge of these sections is currently incomplete, it is cr...

In this chapter, we will focus on a specific X‐raybased technique among those employed in surface science and which is especially suitable for the study of self‐assembled nanocrystals: Grazing Incidence Small Angle X...

The surfaces of planetary airless bodies are directly bombarded by solar particles. The most abundant of those particles are solar wind protons. In the case of the Moon, many in situ observations have shown that a signif...

Context. JWST observations of the Orion Bar have revealed rich and diverse polycyclic aromatic hydrocarbon (PAH) emission. These observations allow for the first time a comprehensive characterisation of the charge state ...

Distinguishing between the left- and right-handed versions of a chiral molecule (enantiomers) is vital, but also inherently difficult. Traditional optical methods using elliptically/circularly polarized light rely on lin...

Abstract This book provides a practical guide to molecular dynamics and Monte Carlo simulation techniques used in the modelling of simple and complex liquids. Computer simulation is an essential tool in studying the chem...

In December, 2019, a local outbreak of pneumonia of initially unknown cause was detected in Wuhan (Hubei, China), and was quickly determined to be caused by a novel coronavirus,1WHOWHO statement regarding cluster of pneu...

Background: Pyruvate kinase deficiency (PKD) is a rare recessive congenital hemolytic anemia caused by mutations in the PKLR gene. The disease shows a marked variability in clinical expression. We studied the molecular f...

Subjects / keywords: chemical informatics, molecular modelling, data mining, chemical structure searching; Technology: Technology (General): Industrial engineering. Management engineering: Information technology; Science: Chemistry

A comprehensive computational fluid dynamics model was developed to analyse the solar pyro-gasification of thermally thick biomass particles, with particular emphasis on the effects of initial moisture content and sample...

Abstract Generative deep learning models have demonstrated significant potential in designing drug-like molecules. However, medicinal chemistry typically requires generating analogues that combine structural similarity w...

Subjects / keywords: complex biological networks, molecular biology, systems biology, cellular dynamics, biological modelling; Science: Biology (General)

IntroductionLiver diseases continue to impose a major global health burden, and therapeutic progress is constrained by the limited availability of validated small-molecule modulators. TEAD4, a central Hippo-YAP effector,...

Abstract Introduction The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) pandemic significantly changed the development and use of infectious disease diagnostics, emphasizing the need for rapid implementat...

Aims: To investigate the potential to degrade polycyclic aromatic hydrocarbons (PAHs) of yet-to-be-cultured bacterial populations from chronically polluted intertidal sediments. Methods and Results: A gene variant encodi...

On-chip photonic networks require adequately spatially ordered matter-photon interconversion qubit sources with emission figures-of-merit exceeding the requirements that would enable the desired functional response of th...

Subjects / keywords: Atom (system on chip); Type (biology); Minification; Computer science; Molecule; Molecular dynamics; Bond energy; Algorithm; Chemistry; Computational chemistry; Chemical physics; Topology (electrical circuits)