Computational chemistry – Page 10
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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
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ResearchViewpoint shift designs drug binding proteins from scratch
New method focuses on the groups touching amino acid side chains
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ResearchSimulation says supercritical water has no hydrogen bonds
Computational approach seeks to clarify bonding confusion
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ResearchIBM seeks to simplify robotic chemistry
RoboRXN system extends AI approach to extracting and checking chemistry information from patent literature to programming automation
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OpinionChemists amid coronavirus: Anya Gryn’ova
The computational chemist has returned to her Heidelberg research institute after months of lockdown, and is thankful to be living in Germany