Computational chemistry – Page 8
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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
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WebinarGaining an edge through smarter experimentation
Learn how to double your R&D capacity and get more products to market in less time – and at a lower cost
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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