All Computational articles
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WebinarCutting-edge cosmetics: innovating for sustainability with machine learning & molecular simulations
Join us on June 28 to learn how to save cost, reduce time and drive innovation in developing sustainable cosmetic formulations
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Research
New neural networks calculate catalysts’ adsorption energy ‘with lightning-fast speed’
AI has been used to overcome the problems of modelling massive molecules on metal surfaces, which could accelerate the design of efficient catalysts
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Research
Melodies make molecules manipulable with musical machine models
Software represents molecules with sounds, rather than text and pictures
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Research
Machine learning ecosystem evolves MOF design
Mofdscribe handles all stages from collecting data to evaluating performance
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Research
Open source software could deliver huge time savings for computational chemists
Program could improve efficiency of operations and automated solutions
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Research
Dataset with millions of entries set to help AI find new drugs
Neural networks perform better when trained on larger datasets
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Opinion
From the St Valentine’s Day Massacre to modern ballistics analysis
Computational methods are making firearm evidence more statistically sound
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Research
AlphaFold works with other AI tools to go from target to hit molecule in 30 days
End-to-end AI drug discovery process predicts potential inhibitors for a protein implicated in liver cancer
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Sponsored
You don’t need coding to be a chemist
Writing your own software can be useful, but what matters is knowing how to use it
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Opinion
How will AI and automation change chemistry?
It’s going to change our lives. But it’s not clear in what ways
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Research
AI model accurately classifies reaction mechanisms
Machine learning ‘surpasses chemist experts’ in identifying chemical processes
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Research
Gigantic database of building blocks will help artificial intelligence uncover new organocatalysts
Publicly available dataset containing thousands of structures could help chemists develop data-driven reaction optimisation methods for organic synthesis
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Sponsored
A paradigm shift in the development of environmentally sustainable consumer packaged goods
Simulation technologies can shortcut the design process for new materials
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Sponsored
Driving environmental sustainability across the polymer supply chain with a digital chemistry strategy
From synthesis to formulation, manufacturing, recycling and reprocessing, computational modelling supports every part of process
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Research
‘Periodic table’ of hydrocarbons maps ‘magic’ molecules with exceptional stability
Computational chemists calculate the stability of hydrocarbons and design a map with potential predictive power
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Research
Computational study says polonium can form hydrogen bonds
Bonds driven by relativistic effects, rather than electronegativity differences
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Opinion
Why AlphaFold won’t revolutionise drug discovery
Protein structure prediction is a hard problem, but even harder ones remain
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News
AlphaFold has predicted the structures of almost every known protein
Google offshoot DeepMind has released more than 200 million predicted 3D structures, covering nearly the entire protein universe
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Research
Perfectly planar stable silicon clusters with six contacts predicted
Hexacoordinated systems theorised to remain stable, even with protecting ligands
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Research
Electric fields bring new dimension to debate on atomic size
A new methodology gives surprising answers to an old question
