All Computational articles
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ResearchViewpoint shift designs drug binding proteins from scratch
New method focuses on the groups touching amino acid side chains
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Research
Simulation says supercritical water has no hydrogen bonds
Computational approach seeks to clarify bonding confusion
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Opinion
Chemists amid coronavirus: Anya Gryn’ova
The computational chemist has returned to her Heidelberg research institute after months of lockdown, and is thankful to be living in Germany
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Research
Mass spectrometry and augmented reality guide tumour removal in real time
Colour pixels help surgeons differentiate between cancerous and healthy tissue
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Sponsored
Innovating in complex environments
The benefits of digital tools and automation with no programming required
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Research
AI reactivity predictor considers both molecular and electronic properties
Machine-learning model tested on electrochemical systems
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Research
Mechanism maps predict chemoselectivity of NHC-catalysed transformations
Product forecasts from energy barrier calculations will help guide organocatalytic reactions
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RSC
Welcoming a new era: A time for digital scientific discovery
Robots, artificial intelligence and machine learning are evolving chemistry practice. The Royal Society of Chemistry has a plan for harnessing our increasingly digitalised world
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Research
Excited state potential energy curves reignite diatomic carbon’s bond order conundrum
Molecular orbital theory-based approach backs quadruple bond
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Opinion
Can computational chemistry benefit from blockchain?
It could be a new paradigm in safeguarding science, but it might just tie our hands
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News
Chemistry’s reproducibility crisis that you’ve probably never heard of
Legacy issues are posing important questions for scientific software developers
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Research
Unnatural reaction benefits from computational tool that teaches an old enzyme new tricks
Method could generate artificial enzymes that are more suitable for directed evolution
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Research
Model maps solvent effects on non-covalent interactions
Tool will help experimental chemists pick the best solvent for their reaction
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Sponsored
Safety and sustainability of plastic: How the circular economy is relevant
Global warming and ocean pollution are among the most publicly discussed topics in society today – and a circular economy relevant to both
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Opinion
Chemists amid coronavirus: Lee Cronin
A University of Glasgow chemist finds that it’s no easy task to maintain a research group of about 70 during a pandemic that’s closed your lab
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Research
Algorithm tracks down buried treasure among existing compounds
Tool tested by picking photoactive molecules out of a pharma database
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Research
Database offers another way to search for drugs – by activity not structure
Dataset offers new way for biomedical researchers to identify potential drug candidates
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Research
Machine learning concocts carbon dioxide conversion catalyst
Computation guides experiments towards a de-alloyed copper–aluminium catalyst
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