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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...