Computational chemistry – Page 3
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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
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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
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ResearchComputational study says nucleophile finds σ-holes more attractive than π-holes
A σ-hole leads to a stronger bond with NH3 than a π-hole on the same atom
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WhitepaperIlluminating progress: recent advances in photoredox catalysis
In this free download, shed some light on the latest developments in photoredox for drug development and materials science
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News‘Chemistry will no longer be an exclusive club’: how AI is changing Omar Yaghi’s work
UC Berkeley’s reticular chemistry pioneer tells us about his new institute using AI to tackle climate change
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ResearchComputer simulations shed light on how material can shrink when heated
New theory offers insights into the origin of the very low and negative thermal expansion observed in cordierite
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ResearchSimulations suggest why highly unsaturated molecules are so abundant in the interstellar medium
Shocks, cosmic rays and x-rays seem to ionise and fragment saturated molecules via mechanisms that result in structures with the highest possible number of π bonds
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OpinionRobots queuing up to fail
Claims of an AI revolution in drug discovery are missing the biggest problem