All molecular modelling articles
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WebinarA chemist’s view on R&D digitalisation in materials innovation
Join us to discover how the integration of machine learning with physics based modelling and enterprise informatics transforms materials discovery
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WebinarMolecular modeling for the medicinal chemistry toolkit
Join us to discover how to streamline your workflows using integrated software solutions for docking, ligand design, and optimisation
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OpinionWill computers ever discover drugs from scratch?
With enough understanding and computing power, it should be possible, but will it happen?
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ResearchSimulations solve 200-year-old ionic mystery of water
Puzzle of why hydronium ions diffuse quicker than hydroxide ions cleared up
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NewsVirtually chemistry
Gaming-style tech is putting the fun into fundamental molecular simulations
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FeatureQuantum chemistry on quantum computers
The special properties of quantum computers should make them ideal for accurately modelling chemical systems, Philip Ball discovers
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ResearchNanosized ice crystals might be the most cubic possible
Ultrafast freezing at supersonic speed produces ice with 80% cubic crystal structure
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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
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ResearchHandy gel grips chemists
Researchers model responsive gels that mimic finger- and snail-like motion
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FeatureModels of success
The 2013 Nobel prize in chemistry was for combining quantum and classical mechanics, as Emma Stoye discovers