Computational chemistry – Page 2
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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
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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?