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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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
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OpinionAI tools for chemistry aren’t the end, they are a means to a beginning
Is there life after death for the fields that fall to AI?
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WhitepaperAdQPhos: Exceptional performance in α‑arylation reactions
Download now to discover a more efficient and greener palladium cross-coupling catalyst
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ResearchModelling suggests waste heat from AI data centres could power carbon capture and water purification
Analysis considering thermodynamics, economics and emissions shows how AI could flip its environmental footprint to become both water-positive and carbon-negative
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ResearchAntibiotics designed with the help of AI attack bacteria in entirely new ways
Two new compounds display potent activity against deadly drug-resistant bacteria
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ResearchAI tools turned to creating designer proteins for personalised cancer therapies and antibiotics
Powerful new class of AI model could dramatically speed up process of producing new kinds of drug candidates
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ResearchLLMs could rewrite how AIs predict reactions and plan syntheses
Chemists welcome approach but warn that unthinking dependence on AI should be avoided