Computational chemistry – Page 4
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ResearchCrystal structure predictions get real with accurate calculations that will aid pharma
Characterisation engine could help drug companies avoid costly mistakes like those that hit Aids drug ritonavir
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ResearchFleeting phenomenon of water autoionisation pinned down by neural network simulations
Modelling sheds light on a process that has been known for over a century but was tricky to understand
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OpinionSlow march of the retrosynthesis robots
Software synthesis suggestions are hampered by biased and incomplete datasets
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WebinarCO₂ storage, magic doors and machine learning
Learn how machine learning based simulations with Matlantis help rationalise long-time CO₂ storage experimental results
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ResearchInstanton theory extended to describe quantum tunnelling through a conical intersection
Quantum pathfinding cuts computational burden and offers fresh insights
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NewsChina considers stripping degrees from academics who misuse AI
Current and former university students in China shown to have used artificial intelligence tools to write dissertations could get degrees revoked
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ResearchNeural network-generated odour map connects smells to their chemical structure
Researchers hope to be able to digitise odours to allow specific scents to be put together on demand
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CareersHow to use large language models in chemistry
Five ways that chemists can use GPT-4 and other generative AI tools
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WebinarData-driven materials innovation: where machine learning meets physics
Speed up materials innovation, save time & cost by leveraging a combination of physics-based simulations and chemistry-informed machine learning
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WebinarIntroducing Azure Quantum Elements: accelerating scientific discovery
Learn how to accelerate discovery in chemistry and materials science by integrating the latest breakthroughs in HPC, AI and quantum computing
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OpinionBeyond the ChatGPT hype
Large language models can be powerful tools for chemistry if we acknowledge their limits
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ResearchChatGPT predicts synthesis conditions for MOFs
Accessible AI tool can assess multitude of protocols for making new porous materials
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OpinionShape is not enough to distinguish life from abiotic systems
No morphological differences between living and non-living systems are yet known
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OpinionNavigating the literature torrent
It’s humanly impossible to filter and read everything worthwhile – let’s embrace assistance
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Research86-year old Hammett equation gets a machine learning update
Algorithm opens the door to improved understanding of aromatic substituent effects
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WebinarUsing crystallographic structures & data-driven solutions to advance drug design
The recording for this webinar is now available directly via the CCDC website – see below for details
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ResearchCrystal structure prediction tool a ‘significant and thought-provoking advance’
Algorithm needs just the chemical formula to find the ground state of a crystalline compound
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ResearchVan der Waals crust behind simple parameter that can describe chemical bonds
Penetration index provides a fresh perspective on two-atom interactions
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ResearchAI can suggest Covid-19 antivirals from protein sequence alone
IBM model can also find molecules that bind at different sites on target proteins