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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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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CareersFrom professional ballet dancer to quantum chemist
Creativity has been central to James Shee’s career across both art and science
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OpinionChemists amid coronavirus five years on: Anya Gryn’ova
A computational chemist has moved from being group leader at a German research institute to an associate computational chemistry prof in the UK
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OpinionChemists amid coronavirus five years on: Lee Cronin
A University of Glasgow chemist describes how Covid-19 helped establish the principle of chemputation and spur a chemistry revolution
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OpinionUlam’s Monte Carlo method and the harnessing of randomness
Randomness in the service of confidence
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ResearchAI inspired by AlphaFold can predict chromatin structures found in chromosomes
System could help unravel how genome folding influences genes