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Homology modelling has matured into an important technique in structural biology, significantly contributing to narrowing the gap between known protein sequences and experimentally determined structures. Fully automated ...

Fire modelling is used by engineers and scientists to understand and to predict possible fire behaviour. Empirical, semi-empirical, and physical models have been developed to predict wildfire behaviour. Any of these can ...

Depth estimation from monocular images can be retrieved from the perspective distortion. One major e ect of this distortion is that a set of parallel lines in the real world converges into a single point in the image pla...

Within this paper we are proposing and testing a new strategy for detection and measurement of similarity between sequences of proteins. Our approach has its roots in computational linguistics and the related techniques ...

Convolutional neural networks are built upon the convolution operation, which extracts informative features by fusing spatial and channel-wise information together within local receptive fields. In order to boost the rep...

The central building block of convolutional neural networks (CNNs) is the convolution operator, which enables networks to construct informative features by fusing both spatial and channel-wise information within local re...

Quantum EXPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional pe...

Materias / palabras clave: Cancer; Biology; Computational biology; Cancer research; Bioinformatics; Genetics

Abstract The introduction of AlphaFold 2 1 has spurred a revolution in modelling the structure of proteins and their interactions, enabling a huge range of applications in protein modelling and design 2–6 . Here we des...

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...

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

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...