Computational chemistry – Page 10
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BusinessPatent applications listing AI as an inventor run into legal problems
Artificial intelligence is increasingly being used to find new chemical compounds and repurpose drugs, but should laws be updated to protect the intellectual property of such discoveries?
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WebinarHigh-throughput reaction screening for accelerated materials research
Learn how structure-property relationships can be used to re-design reactions or catalysts to achieve a desired activity
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WebinarGood practices in data analytics
Join us to learn how the University of Limerick develops skills and knowledge of data analytics via their Pharmaceutical Manufacturing Technology Centre (PMTC)
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ResearchDFT boosts machine-learning models of nucleophilic aromatic substitution reactions
Best of both worlds for computational organic chemistry predictions
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WebinarFaster drug discovery and optimisation with physics-based computational methods
Learn how physics-based computational methods, such as Free Energy Pertubation (FEP) calculations, can speed up the drug discovery and lead optimisation
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OpinionBehind the screens of AlphaFold
Predicting protein structure doesn’t necessarily say much about function
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ResearchRandomness model used to simulate crystal growth
Tool can replicate and predict experimental results for crystal morphology and surface topology for several types of material
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ResearchRefinement method uses quantum calculations to detail intricacies in crystal structures
Technique tackles disordered structures and compounds containing heavy elements
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NewsTen chemistry innovations that Iupac says could change the world
How chemistry can tackle plastic recycling, climate change and Covid-19 among other challenges
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ArticleAI and digital simulation for better medicines, made faster
Revolutionising pharma with next-generation technology to optimise and accelerate drug production processes
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ResearchBig data behind cheat sheets for optimising Buchwald–Hartwig cross-couplings
Interactive tools based on data from 62,000 reactions could help chemists eliminate human biases when selecting reaction conditions
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ResearchMachine-learning software competes with human experts to optimise organic reactions
Researchers say the tool is an inexpensive approach to yield optimisation for chemistry labs that can’t afford robots
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ResearchMachine-designed natural product syntheses pass ‘Turing test’ for chemistry
Software updates allow Chematica to design sophisticated synthetic pathways, planning each step four or five moves ahead
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OpinionLetters: November 2020
Readers share how they’ve adapted to Covid-19, and muse on AI and the liberating impacts of chemistry
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ResearchHammett equation parameters optimised for improved predictive power
Update overcomes limitations and eliminates human biases intrinsic to the original formulation
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ResearchUniversal chemistry software can turn words into chemicals
System could be the beginning of a brave new world of democratised chemistry
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ResearchNew carbon allotrope predicted to hit bandgap sweet spot
Mixed hybridisations of carbon could see Me-graphene have a Poisson’s ratio close to zero
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ResearchSearching for superconductors with supercomputers
What if most materials are superconductors under the right conditions, wonders José Flores-Livas
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ResearchLiquid hydrogen rethink has astronomical implications
Machine learning simulates smooth transition between states, which could affect giant planets