computational-chemistry

Researchers from the National University of Singapore (NUS) have developed a computation-guided strategy to produce urea more efficiently from carbon dioxide and nitrate. By combining large language models, density functional theory calculations and experiments, the approach identified a cadmium-modified iron oxide catalyst that maintains high urea selectivity at practical current densities. Urea…

Nature Communications, Published online: 13 June 2026; doi:10.1038/s41467-026-74101-0 Predicting transition states of chemical reactions is demanding. A generative flow model in distance geometry space, dubbed TS-DFM, is proposed, achieving higher structural accuracy and better generalizability than Cartesian-based approaches.

Researchers used machine learning to help predict chemical signatures for over 1 billion possible fentanyls, including variants never seen before.

Introduction: Apoptosis resistance in non-small cell lung cancer is frequently sustained by pro-survival Bcl-2 family proteins such as Mcl-1, motivating the search for new Mcl-1 inhibitors from natural products, including diterpenoids from Rabdosia serra . Materials and Methods: An integrated in silico approach was applied to evaluate R. serra diterpenoids as putative Mcl-1 (PDB: 6QFQ) inhibitors…

A new AI model has become so good at predicting how molecules evolve over time that, in the future, it could speed up the costly and time-consuming process of testing new drugs. In the long term, this technology could facilitate the development of medicines and new treatments, as promising drug cand...

A new AI model has become so good at predicting how molecules evolve over time that, in the future, it could speed up the costly and time-consuming process of testing new drugs.

High-resolution phase imaging is vital for nanomanufacturing and bioimaging, but is often limited by the trade-off between resolution and field of view. Scientists in China have developed L2-CPI, a computational phase imaging technique that achieves an arbitrary field of view with diffraction-limited resolution.

Nature Communications, Published online: 11 June 2026; doi:10.1038/s41467-026-74196-5 E-CloudBind improves drug-protein interaction (DPI) prediction by combining electron cloud representations with molecular graphs, enabling robust performance across low-resolution, predicted, and out-of-distribution structures for drug discovery.

A comprehensive computational investigation was performed on the adsorption behaviour of cytarabine anti-cancer drug on the surface of pristine and Fe-decorated (5,5) armchair single-walled carbon nanotube by the density functional theory. The structural parameters, adsorption energies, dipole moments, density of states, the highest occupied molecular orbitals, the lowest unoccupied molecular orb…

America Makes and the National Center for Defense Manufacturing and Machining (NCDMM) have named the recipients of a project call funded by the Office of the Under Secretary of War for Research and Engineering, Manufacturing Technology Office (OSW ManTech), with a combined award of $2M. The initiative, titled Artificial Intelligence for Material Allowables in Additive…

Congratulations to Matt Sigman on being elected to the American Academy of Arts and Sciences!  Dr. Sigman's work focuses on a "machine‑learning–driven approach that predicts chemical reactions with far fewer experiments" …

Understanding Li-ion transport through the solid electrolyte interphase (SEI) is essential for improving the stability of lithium-metal batteries, as nonuniform ionic transport through the inorganic SEI can promote spatially localized Li deposition and dendrite formation. In this work, we develop a deep-learning-assisted framework to model Li-ion transport across the inorganic SEI by combining de…

Artificial intelligence is helping scientists discover new medicines, create advanced materials, and now even design better batteries. Researchers at the University of Chicago have developed a new AI system called “ElectrolyteGPT” that can create complete battery electrolyte formulas, potentially speeding up the search for longer-lasting and higher-performing batteries. The research, published in…

AI delivers breathtaking benchmark results in molecular design and reaction prediction. But when confronted with genuinely new chemical spaces or cross-laboratory conditions, performance drops off a cliff. We must ask: Are our models learning chemical principles, or just memorizing datasets?