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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WebinarFrom bean to brew: the chemistry behind the perfect cup of coffee
Join us on 26 February to discover the chemistry behind the aromas and flavours of one of the world’s favourite beverages
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ResearchAI tool dramatically reduces computing power needed to find protein-binding molecules
New protocol is up to 10 million times faster than current docking-based methods
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ResearchPurer silicon lets robust quantum computing get started on a new medium
System is highly accurate and amenable to scaling without compromising quality
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ResearchAnomeric effect cannot be explained by hyperconjugation alone
Computational studies suggest this textbook principle is governed by a range of factors
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ResearchAI agents set to democratise computational chemistry
Large language models are powering a new generation of AI agents that could transform computational chemistry from a specialist discipline into one any researcher can use, reports Julia Robinson
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OpinionDemocratising science, one step at a time
Artifical intelligence is just the latest method to open up chemistry to more people
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ResearchAI flexes its protein design muscles for harsh environments
‘Creative architect’ can produce proteins that are four times stronger than natural counterparts
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ResearchProtein design takes big leap forward as model produces enzymes almost as effective as nature’s
New iteration of RoseTTAFold Diffusion optimises side chain placing to break bonds
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OpinionLearning computational chemistry in a new role
A change of team brings new opportunities to build knowledge
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ResearchUnexpected stability theorised in positron-bound beryllium dimers
Simulations challenge conventional ideas about positronic interactions
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ResearchCrystal structure prediction reaches new heights with axitinib
Computational strategy predicts complex polymorphs and distinguishes salts from co-crystals
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OpinionWhat’s on your lab technology wish list?
Once-magical tools are now mundane. What will the next miracles be?
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News‘AI will have a very large impact on chemistry’: £100 million AI materials hub to be built in Liverpool
Aim-Hi project to speed use of AI in materials science and accelerate discovery science
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News’Chemistry is incredibly complicated’: The interface between chemistry and art
Liverpool PhD student Emma Brass talks to Chemistry World about her AI-powered art installation
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ResearchAI-designed antibodies target antigens with atomic precision
Epitope-binding proteins designed from scratch by generative AI model
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ResearchAI cut development time of antibiotic that spares gut-friendly bacteria by two years
Animal tests show promise to target invasive strain of E. coli but approval for use in humans is still years away
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ResearchInfrared and NMR fusion boosts automated structure verification
Study highlights untapped potential of IR spectroscopy data
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ResearchQuantum tunnelling drives aromaticity flip-flop
Augmented pentalene structure could be a molecular Schrödinger’s cat, aromatic and antiaromatic at the same time
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ResearchNeural network trained to classify crystal structure errors in MOF and other databases
Study serves as a reminder that machine learning models are only as good as the data they are trained on
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NewsThe chemistry community should ban drawing chemical structures with generative AI, chemists warn
AIs like Microsoft’s Copilot, Google’s Gemini and OpenAI’s ChatGPT still make serious errors rendering structural formulae