Just before World Water Day, the Institute of Science and Technology Austria (ISTA) announces it will lead the new MountAInWater project, an ambitious endeavor funded by Schmidt Sciences with a grant of USD 9.5 million. Scientists will carry out the first-ever global reanalysis of mountain water resources using high-resolution models, assessing the effects of climate change on these critical water supplies, and identifying potential tipping points in mountain environments. To achieve this, the team from six countries will make use of a unique combination of field work, physically-based modeling and AI—and also engage with affected regions and communities. Their results will be a crucial resource in managing future water security challenges.

A multinational research team led by researchers at Institute of Science Tokyo, RIKEN, and the University of Toronto has revealed how a tryptophan-rich allosteric communication network regulates receptor dynamics and activation of the human adenosine A_2A receptor (A_2AR), a major G protein-coupled receptor (GPCR) drug target. By integrating experimental functional assays and residue-specific NMR with molecular simulations and fast allostery-prediction algorithms based on rigidity theory, the team mapped long-range allosteric communication pathways linking the ligand-binding pocket to the intracellular G protein–coupling machinery and identified a central role for tryptophan residues along these pathways. The study also clarifies the functional role of the receptor’s conserved sodium-binding pocket, showing that sodium egress strongly promotes activation-related conformational states, including a precoupled state that likely prepares the receptor for productive G protein interaction. These findings deepen our understanding of GPCR activation and allostery, and may support future development of allosteric GPCR drugs.

Beyond the specific mechanism, this work addresses a major bottleneck for AI in structural biology: recent advances such as AlphaFold have transformed prediction of static protein structures, but AI still cannot reliably predict the dynamics and allosteric communication that determine function, signaling, and drug response. To help close this gap, the researchers developed and applied fast computational methods for probing allosteric and dynamic regulation in protein structures and anchored these predictions with experimental NMR validation. The resulting experimentally validated, computationally generated data on allostery and dynamics—and a scalable approach to extend these datasets across diverse receptors and conditions—provide scarce, high-value training and benchmarking data for next-generation AI models aimed at predicting protein function beyond static structure, accelerating future AI-driven prediction of protein function and the design of selective GPCR therapeutics.

The University of Malaga has developed a new technology that enables, for the first time, high-resolution geochemical mapping from the air.

Specifically, the research team in Instrumentation for Extreme Environments of the Department of Applied Physics I of the UMA, together with the Mining Waste and Environmental Geochemistry Research Group of the Geological and Mining Institute of Spain (IGME-CSIC) have designed the prototype ‘REMINLASER’, an airborne instrument, validated under realistic operational scenarios, for in-flight geochemical screening.