The future will witness a gradual shift in which computational models will play a progressively larger role in identifying new materials for specific purposes.
WIREs Computational Molecular Science
Quantum computers will help us explore life, design new drugs, and more
New quantum algorithms will have dramatic impact in computational molecular biology and bioinformatics and promise to impact a number of life science applications.
Dissecting molecular vibration
The local vibrational mode theory has raised vibrational spectroscopy to a new level.
A new deep-learning architecture for drug discovery
Convolutional neural networks provide stronger predictive performances for pharmacological assays compared to traditional machine learning models.
Computer modeling reveals details of how cells fix damage to our DNA
Computer modeling decodes the chemistry carried out by complex DNA repair enzymes to remove DNA damage caused by environmental exposure.
Using computational screens to identify 2D materials for battery anodes
Computational screens allow researchers to efficiently determine how different elemental combinations can alter material properties to quickly identify 2D materials for next generation battery anodes.
Encoding molecular interactions: Advancing drug design
Researchers from Freie Universität Berlin explore the impact of 3D pharmacophores on drug discovery, as well as recent developments in the field.
Developing artificial enzymes using computers
Artificial enzymes promise to not only help us understand the complex functioning of enzymes, but will create a new generation of biosystems for sustainable chemistry practices.
The alliance of data, human experts, and machines to design better medicinal drugs
Machine learning significantly reduces the time and cost involved in drug screening.
New Insights Into Old Chemical Concepts Using DFT
Recent progress in density functional theory provide new insights for chemical concepts like electrophilicity, nucleophilicity, regioselectivity, stereoselectivity, and more.
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