Computational chemistry – Page 13
-
ResearchModel maps solvent effects on non-covalent interactions
Tool will help experimental chemists pick the best solvent for their reaction
-
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
-
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
-
OpinionCollaboration is key to AI-aided drug discovery
The AI Cures project shows how artificial intelligence can assist the search for a cure for Covid-19
-
ResearchAlgorithm tracks down buried treasure among existing compounds
Tool tested by picking photoactive molecules out of a pharma database
-
ResearchDatabase offers another way to search for drugs – by activity not structure
Dataset offers new way for biomedical researchers to identify potential drug candidates
-
ResearchMachine learning concocts carbon dioxide conversion catalyst
Computation guides experiments towards a de-alloyed copper–aluminium catalyst
-
-
OpinionTime for a clear stance on raw NMR data storage
Impressive technological tools are pointless without data transparency
-
OpinionChemists amid coronavirus: Zahra Jamshidi
Lockdown measures are easing in Iran, but there’s still no indication of when universities will reopen
-
ResearchHeatmap software shows location and extent of strain in cyclic molecules
Visual bridge between physical and organic chemistry
-
ResearchQuantum chemistry simulations offers beguiling possibility of ‘solving chemistry’
Academics and tech giants are using neural networks to represent electronic behaviour
-
OpinionChemists amid coronavirus: Alán Aspuru-Guzik
University of Toronto quantum computing guru says the computational chemists are ‘not in a normal state’, in Canada or anywhere
-
BusinessPostEra points its synthesis algorithm at coronavirus
Mapping out drug discovery routes with artificial intelligence
-
NewsOpen source antiviral dataset released to aid fight against Covid-19
CAS collection hosts 50,000 compounds with potential to treat coronavirus infections
-
ResearchAlgorithm can map scores of possible chemical transformations for any set of reactants
New tool could help scientists to control the properties of target molecules by simply switching the reaction while using the same starting materials
-
ResearchProgram that automatically interprets NMR spectra is boon for structure elucidation
Raw NMR data takes 60 seconds, rather than eight hours, to go from spectrometer to structure
-
ResearchHydrogen bonds are single atom nickel’s secret for carbon dioxide reduction
Computational calculations show that hydrogen atoms and charge capacity are behind nickel’s high activity and selectivity in electrochemical carbon dioxide reduction
-
Research‘Liquid biopsy’ blood test accurately spots cancer by detecting DNA methylation
Power of AI harnessed to identify 50 different cancers before symptoms have even begun to emerge
-
ResearchStructure-based AI tool can predict wide range of very different reactions
Molecular properties, enantioselectivities, yields and relative conversion can all be modelled by the same program