Communications Chemistry最新文献

{"title":"Growth of fatty acid vesicles coupled with amino acid sequences of peptides toward evolvable protocells.","authors":"Akiko Baba, Kazuki Yokoyama, Keidai Sato, Shuna Asanuma, Tomoko Kawahata, Ulf Olsson, Daisuke Unabara, Tasuku Hamaguchi, Koji Yonekura, Masayuki Imai","doi":"10.1038/s42004-026-02043-1","DOIUrl":"https://doi.org/10.1038/s42004-026-02043-1","url":null,"abstract":"<p><p>Understanding how genetic polymer sequences became coupled with the reproduction of protocellular compartments is a fundamental challenge in the study of the emergence of living systems. Here, we demonstrate that the coexistence of peptides with defined amino acid sequences and fatty acid vesicles can establish a primitive form of this coupling. We prepared systematically sequence-controlled peptides and examined how their sequences influence the growth rate (fitness) of fatty acid vesicles. The growth of fatty acid vesicles was estimated by dynamic light scattering (DLS) and cryogenic transmission electron microscopic techniques when fatty acid molecules and peptides were fed into a fatty acid vesicle suspension. The relationship between amino acid sequences of peptides and vesicle growth rate was visualized as a fitness landscape, which reveals that specific amino acid sequences promote vesicle growth significantly. Furthermore, we observed epistasis, where the effect of amino acid residue replacement on the fitness depends on the remaining amino acid sequence. Finally, we show that vesicle growth is thermodynamically driven by peptide-induced modulation of the chemical potential of fatty acid molecules. These findings provide direct experimental evidence that primitive sequence information can become spontaneously coupled to vesicle growth.</p>","PeriodicalId":10529,"journal":{"name":"Communications Chemistry","volume":" ","pages":""},"PeriodicalIF":6.2,"publicationDate":"2026-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147811741","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Reframing chemistry education in the age of automation and AI.","authors":"Dirk G Kurth","doi":"10.1038/s42004-026-02055-x","DOIUrl":"10.1038/s42004-026-02055-x","url":null,"abstract":"","PeriodicalId":10529,"journal":{"name":"Communications Chemistry","volume":"9 1","pages":""},"PeriodicalIF":6.2,"publicationDate":"2026-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13125634/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147764844","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A quantum-mechanical framework for million-atom scale biological systems.","authors":"Luc Wieners, Martin E Garcia","doi":"10.1038/s42004-026-02038-y","DOIUrl":"10.1038/s42004-026-02038-y","url":null,"abstract":"<p><p>Quantum-mechanical simulations provide the most fundamental description of matter, yet their computational cost commonly limits applications to systems containing at most thousands of atoms. Here, we present an all-electron quantum-mechanical framework focused on very fast calculations up to the multimillion-atom regime which is achieved by scaling down the accuracy of the framework while still maintaining agreement with experimental results. By combining algorithmically optimised Hartree-Fock with divide-and-conquer, using a minimal basis set and truncating long-range interactions, our approach efficiently handles million-atom structures while remaining accessible for smaller computation clusters and saving energy due to fast run times. We demonstrate this approach on very large biological systems, including a bacteriophage in water, totalling over 150 million electrons, representing, to our knowledge, the largest Hartree-Fock calculation performed to date. Our framework allows computing spectral data for DNA and drugs and enables protein structure assessments in strong agreement with structure evaluations by AlphaFold.</p>","PeriodicalId":10529,"journal":{"name":"Communications Chemistry","volume":"9 1","pages":""},"PeriodicalIF":6.2,"publicationDate":"2026-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13128919/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147764846","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Experimentally validated deep learning control of protein aggregation.","authors":"Vojtech Cima, Antonin Kunka, Joan Planas-Iglesias, Ekaterina Grakova, Martin Havlasek, Madhumalar Subramanian, Michal Beloch, Martin Marek, Katerina Slaninova, Jiri Damborsky, Zbynek Prokop, David Bednar, Jan Martinovic","doi":"10.1038/s42004-026-02007-5","DOIUrl":"https://doi.org/10.1038/s42004-026-02007-5","url":null,"abstract":"<p><p>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. The model outperformed or matched current state-of-the-art algorithms, as validated on two independent datasets comprising hexapeptides and full-length proteins with annotated aggregation-prone regions. Importantly, we validated the model experimentally using a set of 34 hexapeptides identified in the model protein haloalkane dehalogenase LinB, along with seven proteins from the AmyPro database. Experimental results agreed with our predictions in 79% of cases and revealed inaccuracies in some database annotations. Finally, the algorithm's utility was demonstrated by identifying aggregation-prone regions in the LinB enzyme and designing mutations to suppress aggregation in its exposed regions. The resulting variants exhibited reduced aggregation propensity, improved solubility, and up to a 100% increase in yield compared to the wild type. AggreProt is freely available to the scientific community via a user-friendly web server: https://loschmidt.chemi.muni.cz/aggreprot.</p>","PeriodicalId":10529,"journal":{"name":"Communications Chemistry","volume":" ","pages":""},"PeriodicalIF":6.2,"publicationDate":"2026-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147764753","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Interface-engineered Fe₂O₃-ZnO nanocomposites with ZnFe₂O₄ spinel bridges for efficient OER and antimicrobial activity.","authors":"Prashant D Sarvalkar, Nishigandha B Chougale, Dhanaji B Malavekar, Annasaheb V Moholkar, Neeraj R Prasad, Sanghyun Lee, Suresh S Suryawanshi, Jin Hyeok Kim, Sohdam Jeong, Dongcheon Park, Kwangwoo Wi","doi":"10.1038/s42004-026-02047-x","DOIUrl":"https://doi.org/10.1038/s42004-026-02047-x","url":null,"abstract":"<p><p>Efficient and sustainable catalysts for oxygen evolution and antimicrobial applications are important for energy conversion and biomedical technologies. Here we show that interface-engineered Fe₂O₃-ZnO nanocomposites with ZnFe₂O₄ bridges are explored as multifunctional applications. Fe₂O₃ nanoparticles were synthesized via a Bos taurus indicus urine assisted-route and Fe₂O₃-ZnO (10-20 wt%Fe) composites by solvent-free solid-state reaction. XRD/Rietveld, FTIR/Raman, BET, SEM-EDS and XPS confirmed rhombohedral Fe₂O₃, wurtzite ZnO and interfacial ZnFe₂O₄ with modified cation distribution. Fe₂O₃ showed the best oxygen evolution performance, requiring 142 mV to reach 10 mA/cm² with a Tafel slope of 85 mV/dec, high electrochemically active surface area and low charge-transfer resistance. Density functional theory on α-Fe₂O₃ (110) indicated balanced adsorption of *OH, *O and *OOH with *OH → *O as the potential-determining step. Antibacterial assays and anti-inflammatory tests revealed enhanced responses for the composites. This solvent-free strategy yields Fe₂O₃-ZnO-ZnFe₂O₄ architectures that couple efficient alkaline OER with antimicrobial and anti-inflammatory activity.</p>","PeriodicalId":10529,"journal":{"name":"Communications Chemistry","volume":" ","pages":""},"PeriodicalIF":6.2,"publicationDate":"2026-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147764851","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Measured active rotational-vibrational energy levels (MARVEL) analysis of high-resolution rovibrational spectra of H¹²C¹⁴N.","authors":"Waed O H Al-Nashash, Ala'a A A Azzam, Sana A E Abzakh, Dunia Alatoom, Mohammad Taha I Ibrahim, Jonathan Tennyson, Tibor Furtenbacher, Attila G Császár","doi":"10.1038/s42004-026-02031-5","DOIUrl":"https://doi.org/10.1038/s42004-026-02031-5","url":null,"abstract":"<p><p>Studying the rovibrational spectra of hydrogen cyanide (HCN) has become increasingly relevant due to growing concerns about the molecule's environmental and health risks and its special role in astronomy. Empirical rovibrational energy levels are determined based on the MARVEL (Measured Active Rotational-Vibrational Energy Levels) protocol for H¹²C¹⁴N, the most abundant HCN isotopologue. The spectroscopic analysis is based on 23 225 measured transitions, of which 14 728 are unique, collected from 39 literature sources. In contrast to most previous MARVEL studies, which utilized a very large number of experimental sources, for H¹²C¹⁴N 70 % of the measured transitions are contained in two literature sources. The experimental transitions used in the final MARVEL analysis form a spectroscopic network with a single principal and just a few floating components, but a large number of orphans. To ensure the reliability of the final empirical rovibrational energy level set, the final MARVEL analysis involved artificial transitions determined from accurately fitted effective Hamiltonian models. The transitions collected and validated span the spectral range of 0 - 13 018 cm^-1. Altogether 5564 empirical rovibrational energies, which make ca. 30% of states determined through effective Hamiltonian fits for the [H,C,N] system, with an average expanded uncertainty of 0.006 cm^-1, are obtained for H¹²C¹⁴N; they are associated with 174 vibrational bands. A comparison of the empirical rovibrational energy levels obtained in this study, and the transitions that can be generated from them, with those in the composite experimental/empirical/first-principles-computed HITRAN2020, ExoMol, and MOMeNT-90 datasets reveals excellent overall agreement. Nevertheless, there are particularly notable exceptions in the case of HITRAN2020, for which there appear to be problems with the published labels of many lines.</p>","PeriodicalId":10529,"journal":{"name":"Communications Chemistry","volume":" ","pages":""},"PeriodicalIF":6.2,"publicationDate":"2026-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147764798","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Modulation of biomolecular condensation of alpha-synuclein variants by eprodisate.","authors":"Soumojit Biswas, Nimisha A Mavlankar, Venkataharsha Panuganti, Asish Pal, Ipsita Roy","doi":"10.1038/s42004-026-02032-4","DOIUrl":"https://doi.org/10.1038/s42004-026-02032-4","url":null,"abstract":"<p><p>Aggregation of α-synuclein (α-SYN) into amyloid structures is closely associated with Parkinson's disease (PD). Prevention of α-SYN aggregation has been validated as a key strategy to manage PD. α-SYN undergoes liquid-liquid phase separation (LLPS) via biomolecular condensation that facilitates nucleation and amyloid formation in liquid droplets. In this work, the effect of eprodisate (a glycosaminoglycan mimetic) on the formation of biomolecular condensates by α-SYN and its pathology-relevant variants has been investigated. Eprodisate affected the formation of α-SYN condensates, increased the fluidity inside droplets and inhibited α-SYN from turning into amyloid. It also attenuated aggregation of α-SYN variants in the presence of chondroitin sulphate. Eprodisate inhibited phase separation, hydrogel formation and amyloid aggregation of PD-related α-SYN A30P, α-SYN S129D and C-terminal truncated variants. It reduced oxidative stress, decreased α-SYN-positive aggregates and increased cell survival. These findings show that eprodisate may be explored further as an ameliorative therapy in PD.</p>","PeriodicalId":10529,"journal":{"name":"Communications Chemistry","volume":" ","pages":""},"PeriodicalIF":6.2,"publicationDate":"2026-04-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147764848","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Graph-based understanding of isomeric diversity in complex dissolved organic matter.","authors":"Tongcun Liu, Yuanbi Yi, Chen Zhao, Zekun Zhang, Julian Merder, Andrew J Tanentzap, Zhenwei Yan, Fan Zhang, Hailin Feng, Can Yang, Ding He","doi":"10.1038/s42004-026-02036-0","DOIUrl":"https://doi.org/10.1038/s42004-026-02036-0","url":null,"abstract":"<p><p>Characterizing the isomeric diversity of molecular formulas (MFs) in dissolved organic matter (DOM) is essential for advancing research across environmental and biomedical sciences. Ultra-high-resolution mass spectrometry (UHR MS), particularly when coupled with high-performance liquid chromatography (LC-UHR MS), can resolve isomeric diversity chromatographically. However, its broad application is limited by high operational costs, the requirement for expert handling, and complex data interpretation. Here, we present GUIDE (Graph-based Understanding of Isomeric Diversity), a predictive framework that infers isomeric diversity directly from direct infusion UHRMS (DI-UHR MS) data, effectively bridging the gap between LC-UHR MS and DI-UHR MS. The framework incorporates a self-supervised graph learning module to learn MF representations from intrinsic molecular features and spatial topological relationships, followed by a deep neural networks for isomeric diversity prediction. Our approach achieves high accuracy in predicting chromatographic isomeric diversity of natural DOM, with consistent performance across multiple DI-UHR MS platforms, including DI-FT-ICR MS and DI-Orbitrap MS. This approach enables the resolution of MFs at the isomeric level, offering a refined molecular perspective of DOM composition and opening new avenues for research in biogeochemistry, environmental science, and analytical chemistry.</p>","PeriodicalId":10529,"journal":{"name":"Communications Chemistry","volume":" ","pages":""},"PeriodicalIF":6.2,"publicationDate":"2026-04-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147764829","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Parallel alignment of electric and magnetic transition dipole moments in chiral additives can boost the oxygen evolution reaction.","authors":"Julia Portela-Pino, Isilda Amorim, Stefano Chiussi, Laura M Salonen, Ani Ozcelik, Daniel Aranda, Joonas Uusitalo, Ángeles Peña-Gallego, Fabrizio Santoro, Yury V Kolen'ko, José Lorenzo Alonso-Gómez","doi":"10.1038/s42004-026-02042-2","DOIUrl":"https://doi.org/10.1038/s42004-026-02042-2","url":null,"abstract":"<p><p>Homochirality, the uniformity in single molecular handedness, is a defining feature of life. Although universal in biology, the evolutionary advantage of selecting one enantiomer over its mirror image remains unresolved. One possible clue may lie in catalysis itself: recent studies demonstrate that oxygen evolution reaction (OER), a key step in photosynthesis, is sensitive to chirality. Here, we report that electrochemical OER performance with chiral additives may be correlated to the alignment of their electric (ETDM) and magnetic (MTDM) transition dipole moments in the lowest-energy transition. Enantiomers with parallel ETDM-MTDM configurations consistently outperform their antiparallel counterparts. Notably, this bias also manifests in natural systems, suggesting a shared stereoelectronic principle. We define this stereoelectronic correlation as the Supplementary Angle Effect (SAE). Our findings establish SAE in electrocatalysis offering a quantitative descriptor for assessing how molecular handedness affects catalytic behavior and enantiodifferential performance.</p>","PeriodicalId":10529,"journal":{"name":"Communications Chemistry","volume":" ","pages":""},"PeriodicalIF":6.2,"publicationDate":"2026-04-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147764756","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Atomistic insights into EUV photoresist photolysis via full temporal dynamics.","authors":"Yi Li, Dongdong Kang, Jinsen Han, Jiayu Dai, Linwang Wang","doi":"10.1038/s42004-026-02035-1","DOIUrl":"https://doi.org/10.1038/s42004-026-02035-1","url":null,"abstract":"<p><p>One of the challenges in the development of photoresist materials is the trade-off between resolution, line roughness and sensitivity, however, the underlying dynamics remain underexplored. Here, we develop an integrated full temporal framework-combining Fermi's Golden Rule for photoionization calculation, natural orbital branching real-time TDDFT for excited-state dynamics simulation, and ab initio molecular dynamics for fragment evolution-to resolve atomistic mechanisms of EUV-induced photolysis in phenyl triflate. Simulations reproduce experimental photoelectron spectra and fragmentation products, although the computational resource limitation prevents statistically quantitative comparison with the experimental branching ratios. We find: (1) Dual bond-breaking pathways: Hole occupation weakens bonds in shallow eigenenergy-level ionizations, while energy transfer during wavefunction collapse drives direct breakage in deep ionizations; (2) Post- evolution reorganization: Electrostatic attraction mediates fragment recombination (e.g., PhO+CF₃⁺ → PhO-CF₃⁺), and residual kinetic energy induces phenyl ring rotation. Our method provides a new way to simulate the photolysis processes based on density functional theory accuracy.</p>","PeriodicalId":10529,"journal":{"name":"Communications Chemistry","volume":" ","pages":""},"PeriodicalIF":6.2,"publicationDate":"2026-04-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147764758","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}