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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...

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...

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 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...

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...

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...

Materias / palabras clave: Dihedral angle; Loop modeling; Probability density function; Smoothing; Protein structure; Protein superfamily; Protein structure prediction; Biological system; Algorithm; Mathematics; Chemistry; Hydrogen bond

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...

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...

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...

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...

The Open Visualization Tool (OVITO) is a new 3D visualization software designed for post-processing atomistic data obtained from molecular dynamics or Monte Carlo simulations. Unique analysis, editing and animations func...

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

Materias / palabras clave: complex biological networks, molecular biology, systems biology, cellular dynamics, biological modelling; Science: Biology (General)