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Cryptic pockets enable targeting of proteins currently considered undruggable because they lack pockets in their ground state structures. Here, the authors develop a graph neural network that accurately predicts cryptic pockets in static structures by training using molecular simulation data alone.
Magnesium Oxide and water are abundant in the interior of planets. Here, the authors predict three new MgO-H2O compounds: Mg2O3H2, MgO3H4 and MgO4H6, and they exhibit superionic behavior in planetary interior conditions.
Vibrio cholerae has undergone continuous evolution, and differing strains have caused numerous outbreaks. Here, the authors present a genomic study of Vibrio cholerae O1 responsible for a 2022 outbreak in Dhaka.
Advances in spatial transcriptomics technologies have enabled the gene expression profiling of tissues while retaining spatial context. Here the authors present GraphST, a graph self-supervised contrastive learning method that learns informative and discriminative spot representations from spatial transcriptomics data.
As cryo-EM becomes commonplace in drug discovery, tools for automating small molecule structure determination are needed. Here, authors show a map-guided ligand modeling approach to building ligand structures at resolutions common in cryo-EM.
Membranes with fast and selective ion transport are essential for electrochemical processes. Here the authors provide mechanistic insights into the structures of metal-ion coordinated polybenzimidazole membranes and the preferential K+ transport, and their application in an alkaline zinc-iron flow battery.
The early ontogeny of hematopoietic niches is largely unknown. This article shows that the sclerotome compartment of somites provides Alcam and Pdgfr-α dependent mesenchymal cells that are essential at every step of the development of hematopoiesis.
Interfacing superconducting quantum information processors with long-distance optical networks would require coherent interfacing between microwave and optical photons. Here, the authors show a chip-integrated microwave-to-optical transducer based on rare earth ion ensembles.
AgNbO3 has a potential for high power capacitors due to its antiferroelectric characteristics. Here, the authors achieve multilayer capacitors with energy-storage density of 14 J·cm−3 by heterovalent-doping-enabled atom-displacement fluctuation.
Here the authors develop a computational method based on the maximum entropy principle to construct the structural ensemble of genomes using imaging data. The work reveals three-way contacts between loci and extensive conformational heterogeneity.
Defensins are a class of host defence peptides that contribute to the immune system of eukaryotes. Here, the authors report the structure of saltwater crocodile defensin CpoBD13 and the mechanism of pH-dependent antifungal activity.
When soil moisture is within the transitional regime that is neither too dry nor too wet, its variation affects evaporation and thus climate. This study shows that, under global warming, more areas will experience a transitional regime.
Angelman syndrome (AS) is a neurogenetic disorder. Here, the authors found that PIEZO2 activity is reduced in sensory neurons from a mouse model of AS and used a linoleic acid-enriched diet to enhance PIEZO2 function and ameliorate AS-associated gait deficits.
Autotransporters are bacterial proteins that possess multiple activities associated with pathogenesis. Here the authors present the structure of the autotransporter subtilase Ssp from Serratia marcescens and show that its distinctive structural features are required for its cytotoxic function.
m6A modification has been reported to play roles in many developmental and pathological processes, but its role in AKI remains poorly understood. Here, the authors show the role and the mechanism of the m6A demethylase, ALKBH5 on IRI induced AKI.
Research on pain often relies on animals, and there is always a need for more precise and more ethical tools. Here, authors present a light-activatable molecule that induces pain in freely moving animal models in a reversible, non-invasive, and spatiotemporally defined way.
The conformation of GPCR-arrestin complexes at the cell membrane, despite available structures, remains uncertain. This work reveals structure and dynamics of the PTH1R-arrestin2 complex, including flexible regions, in live cells.
Singlet fission (SF) can create spin-polarized quintet states in organic systems, but this effect and its potential applications have not been sufficiently explored. Here, authors demonstrate that SF in supramolecular assemblies of pentacene chromophores improves the sensitivity of magnetic resonance of water molecules through dynamic nuclear polarization in a water-glycerol glass.
The authors show how city design and climate both influence the release of chemicals to the world, and suggest that we can help reduce impacts on people and ecosystems by reducing emissions and using green space to trap and degrade chemicals.
Rapid and facile detection of specific nucleic acid modifications could have numerous applications. Here the authors present Specific Terminal Mediated Polymerase Chain Reaction (STEM-PCR) as a generic and accessible approach, and demonstrate proof-of-principle cancer biomarker detection.