Communications Chemistry

Abstract The identification of aggregation-prone regions in proteins and their suppression through mutations is a powerful strategy to enhance protein solubility and yield, significantly expanding their potential applications. Here, we developed and experimentally validated a deep neural network-based predictor, AggreProt, that generates a residue-level aggregation profile for protein sequences. …

Abstract Understanding electron flow during chemical reactions is fundamental to ultrafast chemistry, particularly in transition-metal complexes where redox processes involve intricate coupling between electronic and nuclear dynamics. While time-resolved X-ray spectroscopy offers insight into these dynamics, interpreting spectral data to identify transient intermediates and electron transfer mech…

Upcycling plastic waste into valuable resources without solvents, precious metals, or additional H2 under mild conditions is a formidable challenge that requires new innovations. Herein, we document a catalyst based on Al2O3 beads and zeolite ZSM-5 (ZSM-5#Al2O3(2 h)). It cracked polyethylene (PE) into gasoline-range C4 − C12 hydrocarbons with a selectivity of 98% and a yield of >71% within 1.5 h …

Cell-membrane signaling and trafficking rely on proteins that associate with lipid bilayers through dynamic, low-affinity interactions. Defining how these proteins dock onto membrane surfaces is therefore essential for understanding their function. While Neutron Reflectometry (NR) combined with molecular dynamics (MD) simulations is frequently used, complementary approaches that do not require ac…

Uranium-nitrogen compounds (U_xN_y) pose interesting structural and electronic questions. Understanding the formation and speciation of U_xN_y may provide insights in nitrogen fixation as well as the preparation of potential uranium nitride nuclear fuels, a promising Gen IV nuclear reactor fuel. Small molecular clusters offer the opportunity to study U<sub>…

Abstract Many cytosolic proteins critical to membrane trafficking and function contain an unstructured domain that can bind to specific membranes, with a transition into an amphipathic helix induced upon membrane association. These inducible amphipathic helices often play a critical role in organelle recognition and subsequent function, but the tools used to characterize affinity towards specific…

Disulfide tethering is a site-directed method of drug discovery used to identify hits for challenging targets. We applied tethering to target oncogenic KRAS, a small GTPase once considered undruggable due to its high nucleotide affinity and a perceived absence of binding sites. We prepared a library of 2160 disulfide-containing fragments. We screened over 1000 compounds against a panel of 83 engi…

While Δ⁹-tetrahydrocannabinol (THC) offers significant pain relief, its psychoactive side effects limit its clinical utility. The discovery of cannabidiol (CBD) as a negative allosteric modulator (NAM) of cannabinoid receptor 1 (CB1R) establishes allosteric targeting as a viable framework for refining cannabinoid-based therapeutics. Cannabidiphorol (CBDP), a naturally occurring homolog…

The tetrahydroisoquinoline scaffold is an important structural motif in many natural products and pharmaceuticals, known for its broad biological activities. Fused tetrahydroisoquinoline polycyclic heterocyclic structures have increasingly attracted attention, yet their synthetic pathways remain limited. Herein, we developed an efficient, metal-free strategy for assembling tetrahydroisoquinoline-…

Topological catalysts are special class of high-activity catalysts that have topological surface state with high-mobility electrons to promote electron transfer. Among topological materials, high-fold degenerate topological semimetals (TSMs) with chiral structures are particularly effective in hydrogen evolution reaction (HER) catalysis due to the larger energy window of nontrivial surface states…