Computational chemistry
The latest chemistry news and research on computational chemistry, including machine learning, artificial intelligence, molecular dynamics and density functional theory, from the Royal Society of Chemistry's magazine, Chemistry World
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ResearchGPT-based AI tool predicts inorganic crystal structures
CrystaLLM uses GPT to arrange atoms, turning text-based data into numerical tokens
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WhitepaperDigital tools for deft materials development
Discover how Microsoft can help you turn years of lab work into days of computation
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OpinionLetters: December 2024
Readers share concerns over classifying ethanol as reprotoxic, celebrate undergraduate practical innovation, and more
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ResearchAI tool learns to build molecules fragment by fragment
Software tasked with designing a type-II kinase inhibitor suggests 97 candidates in 10 minutes, three of which were both synthesisable and effective at micromolar and nanomolar concentrations
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NewsAlphaFold developer says AI is just getting started in science
Chemistry Nobel laureate John Jumper says latest version of AlphaFold is making good progress on interactions between molecules and protein
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ResearchLarge language models are better than humans at answering chemistry questions
AI models outperform human chemists in every topic area. But are they really better chemists?
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ResearchAI robots work together to perform autonomous synthesis and analysis
System offers route for rapid testing, analysis and interpretation of a wide range of chemistries
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OpinionCan the work of Professor R Obot be beautiful too?
The rise of AI raises questions about how we judge results
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OpinionDid AI just win the Nobel prizes in physics and chemistry?
The importance of the expert eye in scientific progress
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OpinionLarge language models are great, but they don’t speak to me
AI has some made tremendous achievements, but some things mean more than words
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OpinionThis year’s chemistry Nobel proves it’s hard to make predictions
It’s been a long journey from the myoglobin model
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NewsTwenty ways AI is advancing chemistry
List reveals how machine learning is already changing the central science
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FeatureHow AI protein structure prediction and design won the Nobel prize
David Baker, Demis Hassabis and John Jumper won this year’s Nobel prize in chemistry. Jamie Durrani investigates the origins of a biochemistry revolution
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NewsProtein design and structure prediction wins chemistry Nobel prize
David Baker, Demis Hassabis and John Jumper were rewarded for creating computational tools to design proteins and predict their structures that have ‘revolutionised biological chemistry’
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NewsPhysics Nobel prize goes to artificial neural networks and machine learning
Research inspired by how brains learn now powers cutting-edge technology in smartphones and scientific research
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WhitepaperElectrochemistry: a powerful addition to the synthetic chemistry toolbox
In this free download, discover how advancements in electrochemical techniques can broaden the scope and impact of chemical synthesis
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WebinarPurposeful simulation: Maximising impact in surface chemistry modelling
Learn how to select appropriate computational models to deliver impact in surface chemistry research
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ResearchProteins with multiple structures open up AlphaFold’s black box
AI prediction model often fails to identify fold-switching, helping show how it works and the limits of its usefulness
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ResearchElectrochemical series for materials makes predicting oxidation states easy
Machine-learning trained model could open up new opportunities in materials discovery
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NewsPredictions for the 2024 chemistry prize highlight growing importance of AI and computational methods
Protein structure prediction, efficient simulations and clean energy among the fields tipped for recognition by chemistry’s top prize