Computational chemistry – Page 3
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OpinionChemists amid coronavirus five years on: Anya Gryn’ova
A computational chemist has moved from being group leader at a German research institute to an associate computational chemistry prof in the UK
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OpinionChemists amid coronavirus five years on: Lee Cronin
A University of Glasgow chemist describes how Covid-19 helped establish the principle of chemputation and spur a chemistry revolution
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OpinionUlam’s Monte Carlo method and the harnessing of randomness
Randomness in the service of confidence
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ResearchAI inspired by AlphaFold can predict chromatin structures found in chromosomes
System could help unravel how genome folding influences genes
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ResearchComputational study says nucleophile finds σ-holes more attractive than π-holes
A σ-hole leads to a stronger bond with NH3 than a π-hole on the same atom
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WhitepaperIlluminating progress: recent advances in photoredox catalysis
In this free download, shed some light on the latest developments in photoredox for drug development and materials science
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News‘Chemistry will no longer be an exclusive club’: how AI is changing Omar Yaghi’s work
UC Berkeley’s reticular chemistry pioneer tells us about his new institute using AI to tackle climate change
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ResearchComputer simulations shed light on how material can shrink when heated
New theory offers insights into the origin of the very low and negative thermal expansion observed in cordierite
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ResearchSimulations suggest why highly unsaturated molecules are so abundant in the interstellar medium
Shocks, cosmic rays and x-rays seem to ionise and fragment saturated molecules via mechanisms that result in structures with the highest possible number of π bonds
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OpinionRobots queuing up to fail
Claims of an AI revolution in drug discovery are missing the biggest problem
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ResearchComputer simulation of carbonless DNA prompt researchers to consider alternative biochemistries
Researchers swap nitrogen and boron into DNA to create analogues that are geometrically and electrostatically equivalent to conventional DNA
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ResearchChemists use AI to uncover pigments used on Berlin Wall murals
Researchers hope work will help to preserve this art
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ResearchGPT-based AI tool predicts inorganic crystal structures
CrystaLLM uses GPT to arrange atoms, turning text-based data into numerical tokens
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WhitepaperDigital tools for deft materials development
Discover how Microsoft can help you turn years of lab work into days of computation
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OpinionLetters: December 2024
Readers share concerns over classifying ethanol as reprotoxic, celebrate undergraduate practical innovation, and more
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ResearchAI tool learns to build molecules fragment by fragment
Software tasked with designing a type-II kinase inhibitor suggests 97 candidates in 10 minutes, three of which were both synthesisable and effective at micromolar and nanomolar concentrations
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NewsAlphaFold developer says AI is just getting started in science
Chemistry Nobel laureate John Jumper says latest version of AlphaFold is making good progress on interactions between molecules and protein
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ResearchLarge language models are better than humans at answering chemistry questions
AI models outperform human chemists in every topic area. But are they really better chemists?
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ResearchAI robots work together to perform autonomous synthesis and analysis
System offers route for rapid testing, analysis and interpretation of a wide range of chemistries
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OpinionCan the work of Professor R Obot be beautiful too?
The rise of AI raises questions about how we judge results