Computational chemistry – Page 10
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ArticleSustainable safety testing
Unilever has been researching and applying alternatives to animal testing, and working with industry, academia, government scientists and NGOs to usher in a new era of sustainable safety testing that isn’t reliant on animal models.
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WebinarThe age of digital chemistry
Join us to learn how data can solve existing bottlenecks in synthetic chemistry and why data analysis demands a multidisciplinary approach
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NewsArtificial intelligence system can predict the impact of research
Scientists say the system could be used to find ‘hidden gems’ of research and guide research funding allocations
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FeatureComputer-guided retrosynthesis
Machine learning-based systems hope to outperform expert-guided reaction planning technology, finds Andy Extance
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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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ResearchAI enantioselectivity predictor set to power computational catalyst screening
Workflow involves mapping a reaction representation onto the activation energy of the stereocontrolling step
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ResearchCalculations predict first quadruple bond between a transition metal and silicon
Silicon–ruthenium interaction adds to flurry of research on multiple bonds
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WebinarA recipe for success in exploiting machine learning and data science
Join us to discover how data science and big data are revolutionising decision making – and why claims that experts are no longer needed are misleading
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OpinionLearning the language of chemistry
Artificial intelligence works out the grammar of chemical reactions
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ResearchComputational study finds fluorine in flatland
Proposed planar clusters contain fluorine atoms and group 13 elements
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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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WebinarStatistics versus machine learning: should we all learn artificial intelligence?
Join us to understand the limitations of deep learning & why advanced statistical modelling is still needed – both in academic curricula and in the toolbox of any scientist or engineer
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ResearchEasy and efficient entropies for everyone
Conformational analysis package gains ability to automatically evaluate entropy
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ResearchMachine learning tool sets out to find new antimicrobial peptides
IBM researchers say their fully automated AI-driven system could speed up the discovery of molecules for novel antibiotics
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WebinarComputational acceleration of novel organic electronic materials development
Join us to learn about the latest technology in atomistic-scale design and development of novel organic electronic materials with recent case studies and examples
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ResearchWarped nanographene at odds with aromaticity
Scientists discover a π-electron circuit with an odd number of electrons in a polycyclic system
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ResearchPressure used to define relationship between atomic radii and electronegativity
Analysis of electronic state transitions uncovers long-sought connection between key chemical concepts
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WebinarPhysics-based computational modeling applied to the design and optimisation of biologics
Explore how FEP technology (including FEP+) can be applied in protein engineering work
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ResearchMolecular simulations show how plant-based materials capture water pollutants
Ion adsorption mechanism revealed by using simulations at the molecular level for the first time in this field