Water molecules shape protein-ligand binding, but their exchange and reorganization within buried binding sites remain difficult to sample in absolute binding free-energy calculations. Here, the authors combine the polarizable AMOEBA force field with Lambda-ABF-OPES to obtain binding free energies across five diverse complexes while capturing persistent hydration motifs, water exchange, and coupled ligand-pocket-solvent relaxation without water-specific collective variables.

Laboratory automation has made well-defined experimental protocols increasingly executable by machines, yet many physical manipulations remain difficult to generalize, including both those surrounding automated protocols and those not readily accommodated by current automation. Here, the authors propose TARMAC, a taxonomy that organizes these actions into reusable primitives, demonstrating its applicability across various platforms and workflows.

Communications Chemistry is pleased to present a Collection of research that explores the chemistry of the rare earths and the actinides. Here, Guest Editor Conrad Goodwin highlights key themes and looks towards the future of this field.

Communications Chemistry is delighted to present a Collection of research articles highlighting recent developments in the field of ultrafast chemistry. Here, Editorial Board Member Professor Haiwang Yong introduces the topic and outlines the themes covered by the Collection.

Chemistry programmes worldwide are experiencing declining student enrolment, reflecting shifting career perceptions and competition from emerging fields. This Comment outlines how the discipline is evolving into an integrative field that combines molecular science with data science, automation, and systems thinking, thereby necessitating an evolution of both research practices and educational structures.

Professor Nicola Gaston is the Director of the MacDiarmid Institute for Advanced Materials and Nanotechnology, a New Zealand Centre of Research Excellence, and a Professor in Physics at the University of Auckland, where her research group conducts quantum-mechanical simulations of the electronic and thermodynamic behaviour of nanoscale materials.

Mechanoradicals are known to be sources of damage during polymer processing, and it remains challenging to stabilize, repair or utilize them. Recently, mechanoradicals formed during chain scission were intercepted directly by bis(butyl trithiocarbonate) in the solid state, redirecting the degradation pathways to repolymerization (repair) and complete depolymerization (recovery).

We are pleased to present our Editors’ Highlights Collection, featuring some of our favourite content published in Communications Chemistry in 2025. Here, we highlight why each paper was selected by our Editors and Editorial Board Members.