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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 ...

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...

Subjects / keywords: psychiatric function, psychiatry dysfunction, cognition, mental dysfunction, computational modelling; Medicine: Medicine (General): Computer applications to medicine. Medical informatics; Medicine: Internal medicine: Neu...

Subjects / keywords: circadian and sleep physiology, sleep habits and health, sleep–wake behavior and the 24-h society/life-style, computational modelling in the sleep and circadian fields; Medicine

Subjects / keywords: neuroscience, computational modelling, artificial intelligence, machine learning, deep learning, connectionist computer science; Technology: Technology (General): Industrial engineering. Management engineering: Informati...

Subjects / keywords: separation methods, novel analysis approaches, chromatographic separations, computational modelling of separations, sample preparation; Science: Physics; Science: Chemistry

Subjects / keywords: computational science, built environment, urban modelling, urban development; Geography. Anthropology. Recreation: Human ecology. Anthropogeography: Settlements: Cities. Urban geography

Subjects / keywords: neural networks, computational neuroscience, decision making, neurons, brain modelling; Medicine: Internal medicine: Neurosciences. Biological psychiatry. Neuropsychiatry

Subjects / keywords: computational mechanics, numerical methods, engineering modelling, software development, computer-aided analysis, applied mathematics; Science: Mathematics: Instruments and machines: Electronic computers. Computer scienc...

Subjects / keywords: computational mechanics, applied mathematics, mathematical modelling, mechanical engineering; Technology: Technology (General): Industrial engineering. Management engineering: Applied mathematics. Quantitative methods

Subjects / keywords: natural language processing, formal linguistics, computational linguistics, theoretical linguistics, language modelling; Language and Literature: Philology. Linguistics

Subjects / keywords: computational biology, biological systems, biological modelling; Science: Biology (General)

Subjects / keywords: computational biology, botany, plant science, plant modelling; Agriculture: Plant culture; Science: Botany

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...

Subjects / keywords: 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...

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)