Computational chemistry – Page 19
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OpinionA 3D periodic table?
Molecular frameworks could offer whole new perspectives on our chemical world
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ResearchAlgorithm deliberately entangles MOFs
Tool tests for plausible crystal structure combinations
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ResearchSmall data unpicks complex interactions
Machine learning models complex physical systems with sparse datasets
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OpinionComputational chemistry: a virtual reality?
Computers are getting better at modelling chemistry. But there are still many challenges to overcome.
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Research‘New era’ of designer proteins for medicines and materials
Platform computed thousands of stable designs for short proteins, up from two previous designs
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ResearchHumans come out second best against efficient robot chemist
Chemists aren’t out of a job but the robot did perform well when it came to discovering and creating giant self-assembling structures
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BusinessAmplifying intelligent drug design
This year’s Chemistry World Entrepreneur of the year is Andrew Hopkins of start-up Exscientia and the University of Dundee, UK
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ResearchNeural network predicts bond energies like a pro
New computational method learns how to estimate bond energies as well as a trained synthetic chemist
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ResearchScientists get charged up over titanium dioxide
Groups debate usefulness of conventional +4 titanium oxidation state compared to +2.5 charge state
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ResearchAnion confounds expectations with its electron-loving nature
A boron cluster is the first example of a dipole-distinguishing electrophilic anion
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NewsWill machine learning allow robots to take over?
How machines are adapting to solve chemical problems
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ResearchNeural network provides accurate simulations without the cost
An efficient new computer brain can provide quick answers to computational chemistry problems
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ResearchChiral molecules could recognise each other’s spin
Charge polarisation could provide an answer to how nature can distinguish mirror image molecules
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ResearchAlgorithm on the nose when it comes to predicting molecules' smells
Crowdsourced model offers new insight into our sense of smell
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PodcastThe Master Algorithm by Pedro Domingos – Book club
Driverless cars and bloodless wars are just two of the promises of machines that learn, the subject of this month’s podcast
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ResearchFinding a synthetic nanoparticle in a haystack
New analytical approach can detect engineered nanoparticles in the environment
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ResearchDrug binding simulations promise to get personal
Fast, reliable new molecular dynamic simulation methods set to speed up research are under investigation by GSK