Computational chemistry
The latest chemistry news and research on computational chemistry, including machine learning, artificial intelligence, molecular dynamics and density functional theory, from the Royal Society of Chemistry's magazine, Chemistry World
-
ResearchAI inspired by AlphaFold can predict chromatin structures found in chromosomes
System could help unravel how genome folding influences genes
-
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
-
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
-
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
-
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
-
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
-
OpinionRobots queuing up to fail
Claims of an AI revolution in drug discovery are missing the biggest problem
-
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
-
ResearchChemists use AI to uncover pigments used on Berlin Wall murals
Researchers hope work will help to preserve this art
-
ResearchGPT-based AI tool predicts inorganic crystal structures
CrystaLLM uses GPT to arrange atoms, turning text-based data into numerical tokens
-
WhitepaperDigital tools for deft materials development
Discover how Microsoft can help you turn years of lab work into days of computation
-
OpinionLetters: December 2024
Readers share concerns over classifying ethanol as reprotoxic, celebrate undergraduate practical innovation, and more
-
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
-
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
-
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?
-
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
-
OpinionCan the work of Professor R Obot be beautiful too?
The rise of AI raises questions about how we judge results
-
OpinionDid AI just win the Nobel prizes in physics and chemistry?
The importance of the expert eye in scientific progress
-
OpinionLarge language models are great, but they don’t speak to me
AI has some made tremendous achievements, but some things mean more than words
-
OpinionThis year’s chemistry Nobel proves it’s hard to make predictions
It’s been a long journey from the myoglobin model