Computational chemistry – Page 11
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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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ResearchSimulation says supercritical water has no hydrogen bonds
Computational approach seeks to clarify bonding confusion
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ResearchIBM seeks to simplify robotic chemistry
RoboRXN system extends AI approach to extracting and checking chemistry information from patent literature to programming automation
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OpinionChemists 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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ResearchMass spectrometry and augmented reality guide tumour removal in real time
Colour pixels help surgeons differentiate between cancerous and healthy tissue
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ArticleInnovating in complex environments
The benefits of digital tools and automation with no programming required
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ResearchAI reactivity predictor considers both molecular and electronic properties
Machine-learning model tested on electrochemical systems
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ResearchAlgorithm predicts mortality of Covid-19 patients from blood biomarkers
Artificial intelligence tool to help doctors prioritise treatment
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ResearchMechanism maps predict chemoselectivity of NHC-catalysed transformations
Product forecasts from energy barrier calculations will help guide organocatalytic reactions
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RSCWelcoming 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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ResearchYour new labmate does 700 reactions in eight days – and it’s a robot
Robotic chemist optimises water-splitting photocatalyst by working continuously for eight days even in complete darkness
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ResearchExcited state potential energy curves reignite diatomic carbon’s bond order conundrum
Molecular orbital theory-based approach backs quadruple bond
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OpinionCan 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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NewsChemistry’s reproducibility crisis that you’ve probably never heard of
Legacy issues are posing important questions for scientific software developers
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ResearchUnnatural 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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ResearchAlgorithm devises synthetic contingency plans for Covid-19 drug
Retrosynthesis software tool can identify multiple synthetic routes that use inexpensive and diverse starting materials while avoiding patented methods
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ResearchModel maps solvent effects on non-covalent interactions
Tool will help experimental chemists pick the best solvent for their reaction
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ArticleSafety 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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OpinionChemists 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