Computational chemistry – Page 6
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ResearchControversy surrounds corrected chemical structures
Researchers used machine learning-powered NMR prediction to correct improbable structures – but some of their revisions have been challenged
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ResearchAI discovers the best general conditions yet for cross couplings, doubling yields
Algorithm works with robotic experimenter on tricky Suzuki–Miyaura reactions
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ResearchMachine learning navigates vast materials space to discover new high-performance alloys
Neural net suggested unusual element combination to create better Invar alloys
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ResearchAmide library created at speed with machine learning and stopped-flow chemistry
Approach used 90% less starting material than continuous flow equivalent
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NewsAI picks out fake science
Textual analysis tool flags manuscripts that may have come from paper mills
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ArticleA paradigm shift in the development of environmentally sustainable consumer packaged goods
Simulation technologies can shortcut the design process for new materials
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ArticleDriving environmental sustainability across the polymer supply chain with a digital chemistry strategy
From synthesis to formulation, manufacturing, recycling and reprocessing, computational modelling supports every part of process
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Research‘Periodic table’ of hydrocarbons maps ‘magic’ molecules with exceptional stability
Computational chemists calculate the stability of hydrocarbons and design a map with potential predictive power
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ResearchComputational study says polonium can form hydrogen bonds
Bonds driven by relativistic effects, rather than electronegativity differences
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OpinionWhy AlphaFold won’t revolutionise drug discovery
Protein structure prediction is a hard problem, but even harder ones remain
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NewsAlphaFold has predicted the structures of almost every known protein
Google offshoot DeepMind has released more than 200 million predicted 3D structures, covering nearly the entire protein universe
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ResearchPerfectly planar stable silicon clusters with six contacts predicted
Hexacoordinated systems theorised to remain stable, even with protecting ligands
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ResearchElectric fields bring new dimension to debate on atomic size
A new methodology gives surprising answers to an old question
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ResearchMagnetic fields generate intricate periodic trends
By including magnetic fields in conceptual DFT, scientists have been able to use it to predict chemical behaviour under extreme conditions
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NewsYield-predicting AI needs chemists to stop ignoring failed experiments
For machine-learning algorithms to make accurate yield predictions, chemists need to start reporting more low-yielding reactions and spell out implied experimental details
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ResearchAI-engineered enzyme eats entire plastic containers
Enzyme with only five amino acid alterations depolymerises 51 different PET products faster and at lower temperature than other proteins
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ResearchAI tool finds green ways to turn chemical waste into drugs
Circular approach for industry by-products considers environmental, economic and geographic aspects to rank predicted routes for real-world applications
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ResearchAutomated carbon-13 NMR structure validation program highlights errors atom-by-atom
Introducing a new measure to quantify molecular structural uncertainty
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WebinarResolving absolute stereochemistry in early drug discovery with VCD
From sample preparation to use of quantum chemical software tools, learn how vibrational circular dichroism (VCD) streamlines chiral analysis in the R&D analytical support lab
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NewsDrug discovery AI that developed new nerve agents raises difficult questions
Researchers shocked by how easily algorithm discovered novel poisons even deadlier than VX