Computational chemistry – Page 2
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NewsAs AI-designed drug looks to pass final hurdle, will this tech change drug discovery forever?
AI-led drug for chronic lung disease set to enter phase 3 clinical trials, though experts remain divided on AI’s impact in pharma
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OpinionNora de Leeuw: ‘Some of my best PhD students weren’t that great at passing exams’
The computational chemist on perspectives from outside academia and the importance of inquisitiveness
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Research‘CrystalGPT’ set to enhance how chemists design crystals in silico
Model for predicting molecular crystal properties is readily adaptable to specific tasks, even with limited data
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OpinionPonnadurai Ramasami: ‘You will learn more by going the more difficult way’
The trailblazing computational chemist on the joys of teaching, inaugurating a virtual conference, and the importance of doing things the hard way
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ResearchUnprecedented pentacoordinate oxygen cluster isn’t so new after all
Scientists design a star-shaped dianion only to discover it had probably been synthesised nearly two decades ago
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ResearchAn overlooked bonding motif appears in many more proteins than was previously realised
Covalent nitrogen–oxygen–sulfur linkages could be a new target for potential drugs
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ResearchFluorine surprises by becoming heaviest atom ever to quantum tunnel
First experimental evidence of tunnelling in fluorine pushes the boundary of our understanding of chemical bonding
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ResearchStrain can unlock electron-donating orbital in tetravalent carbon atoms
Computational study shows how apical carbons in propellanes and pyramidanes can form hydrogen, halogen, chalcogen, pnictogen and tetrel bonds
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WebinarModelling amorphous solid dispersion (ASD) release mechanisms
Learn how thermodynamic modelling and molecular simulation can help our understanding of amorphous solid dispersion
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ResearchBridging the gap between Hammett parameters and the electronic structure of aromatic systems
Occupation of effective atomic orbitals used to quantify and predict Hammett parameters
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ResearchAI predicts transition states with exceptional precision
Model can complete tasks in under a second that take conventional methods hours
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ResearchAccelerating chemical discovery through high-throughput experimentation: in conversation with Matthew Gaunt
Professor Matthew Gaunt from the University of Cambridge shares his thoughts on HTE and the role of automation and computational models in discovering new chemical space.
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ResearchAmino acid sequences used to predict enzyme stereoselectivity
Team behind tool hope to dramatically reduce the experimental workload of scientists using directed evolution to develop biocatalysts
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OpinionWe need to build the data that chemistry deserves - here’s how we can do it
Creating a purpose-built repository of standardised reaction data is a tall order, but the reward would be huge
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BusinessFree energy methods and digital transformation of drug discovery
Synergistic application of AI-based generative chemistry and free energy methods streamlines molecule discovery and optimisation
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WebinarAccelerating chemical synthesis: digital innovations from lab to industrial scale
Explore how digital chemistry is advancing synthetic chemical development and enhancing innovation
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FeatureCrystal clear structure prediction
As the clouds clear on computational crystal structure prediction, is the technique ready to empower mainstream materials research? James Mitchell Crow reports
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NewsChatbot developers hope to make computational chemistry more accessible
AutoSolvateWeb could help undergraduates upwards simulate solvation
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ResearchAI takes step towards cracking biology’s toughest problem – protein sequencing
The team hopes the system will eventually be as influential as AlphaFold was for protein structure prediction
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CareersFrom professional ballet dancer to quantum chemist
Creativity has been central to James Shee’s career across both art and science