Communications Chemistry最新文献_第10页

Enantioselective OTUD7B fragment discovery through chemoproteomics screening and high-throughput optimisation. 通过化学蛋白质组学筛选和高通量优化发现对映体选择性OTUD7B片段。

IF 5.9 2区化学

Communications Chemistry Pub Date : 2025-01-15 DOI: 10.1038/s42004-025-01410-8

Aini Vuorinen, Cassandra R Kennedy, Katherine A McPhie, William McCarthy, Jonathan Pettinger, J Mark Skehel, David House, Jacob T Bush, Katrin Rittinger

引用次数: 0

Human interpretable structure-property relationships in chemistry using explainable machine learning and large language models. 使用可解释的机器学习和大型语言模型在化学中人类可解释的结构-性质关系。

IF 5.9 2区化学

Communications Chemistry Pub Date : 2025-01-14 DOI: 10.1038/s42004-024-01393-y

Geemi P Wellawatte, Philippe Schwaller

引用次数: 0

Local structure of amorphous sulfur in carbon-sulfur composites for all-solid-state lithium-sulfur batteries. 用于全固态锂硫电池的碳硫复合材料中无定形硫的局部结构。

IF 5.9 2区化学

Communications Chemistry Pub Date : 2025-01-14 DOI: 10.1038/s42004-025-01408-2

Hiroshi Yamaguchi, Yu Ishihara, Yamato Haniu, Atsushi Sakuda, Akitoshi Hayashi, Kentaro Kobayashi, Satoshi Hiroi, Hiroki Yamada, Jo-Chi Tseng, Seiya Shimono, Koji Ohara

{"title":"Local structure of amorphous sulfur in carbon-sulfur composites for all-solid-state lithium-sulfur batteries.","authors":"Hiroshi Yamaguchi, Yu Ishihara, Yamato Haniu, Atsushi Sakuda, Akitoshi Hayashi, Kentaro Kobayashi, Satoshi Hiroi, Hiroki Yamada, Jo-Chi Tseng, Seiya Shimono, Koji Ohara","doi":"10.1038/s42004-025-01408-2","DOIUrl":"10.1038/s42004-025-01408-2","url":null,"abstract":"All-solid-state (ASS) batteries are a promising solution to achieve carbon neutrality. ASS lithium-sulfur (Li-S) batteries stand out due to their improved safety, achieved by replacing organic solvents, which are prone to leakage and fire, with solid electrolytes. In addition, these batteries offer the benefits of higher capacity and the absence of rare metals. However, the low electronic conductivity of sulfur poses a major challenge for ASS Li-S batteries. To address this challenge, sulfur is often combined with porous carbon. Despite this standard practice, the local structure of sulfur in these composites remains unclear. Based on small-angle X-ray scattering and pair distribution function analysis, we discovered that sulfur in carbon-sulfur composites formed via melt diffusion is amorphous and primarily comprises S8 ring-shaped structures. The carbon-sulfur composite demonstrated a high specific capacity of 1625 mAh g-1 (97% of the theoretical specific capacity of sulfur). This remarkable performance is attributed to the extensive contact area between carbon and sulfur, which results in an excellent interface formed through melt diffusion. The insights gained into the local structure of sulfur and the analytical approaches employed enhanced our understanding of electrochemical reactions in ASS Li-S batteries, thereby aiding in the optimization of material design.","PeriodicalId":10529,"journal":{"name":"Communications Chemistry","volume":"8 1","pages":"10"},"PeriodicalIF":5.9,"publicationDate":"2025-01-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11733239/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142982976","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}

引用次数: 0

Biosynthesis of lactacystin as a proteasome inhibitor. 乳酸酵素作为蛋白酶体抑制剂的生物合成。

IF 5.9 2区化学

Communications Chemistry Pub Date : 2025-01-13 DOI: 10.1038/s42004-025-01406-4

Takeshi Tsunoda, Shunkichi Furumura, Haruka Yamazaki, Chitose Maruyama, Yoshimitsu Hamano, Yasushi Ogasawara, Tohru Dairi

{"title":"Biosynthesis of lactacystin as a proteasome inhibitor.","authors":"Takeshi Tsunoda, Shunkichi Furumura, Haruka Yamazaki, Chitose Maruyama, Yoshimitsu Hamano, Yasushi Ogasawara, Tohru Dairi","doi":"10.1038/s42004-025-01406-4","DOIUrl":"10.1038/s42004-025-01406-4","url":null,"abstract":"Lactacystin is an irreversible proteasome inhibitor isolated from Streptomyces lactacystinicus. Despite its importance for its biological activity, the biosynthesis of lactacystin remains unknown. In this study, we identified the lactacystin biosynthetic gene cluster by gene disruption and heterologous expression experiments. We also examined the functions of the genes encoding a PKS/NRPS hybrid protein (LctA), NRPS (LctB), ketosynthase-like cyclase (LctC), cytochrome P450 (LctD), MbtH-like protein (LctE), and formyltransferase (LctF) by in vivo and in vitro experiments. In particular, we demonstrated that LctF directly transferred the formyl group of 10-N-formyl tetrahydrofolate to CoA. The formyl group of formyl-CoA was then transferred to ACP1 by LctA_AT1 to form formyl-ACP1. This is the first example of an AT domain recognizing a formyl group. The formyl group is perhaps transferred to methylmalonate tethered on LctA_ACP2 to yield methylmalonyl-semialdehyde-ACP2. Then, it would be condensed with leucine bound to PCP in LctB by the C domain in LctA. Using a mimic compound, we confirmed that LctC catalyzed the formation of the cyclic α,α-disubstituted amino acid structure with concomitant release of the product from PCP. Thus, we figured out the overall biosynthesis of lactacystin including a novel role of a formyl group in a secondary metabolite.","PeriodicalId":10529,"journal":{"name":"Communications Chemistry","volume":"8 1","pages":"9"},"PeriodicalIF":5.9,"publicationDate":"2025-01-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11730586/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142977960","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}

引用次数: 0

Excited state dynamics of azanaphthalenes reveal opportunities for the rational design of photoactive molecules. 氮杂萘的激发态动力学揭示了合理设计光活性分子的机会。

IF 5.9 2区化学

Communications Chemistry Pub Date : 2025-01-09 DOI: 10.1038/s42004-024-01403-z

Malcolm Garrow, Lauren Bertram, Abi Winter, Andrew W Prentice, Stuart W Crane, Paul D Lane, Stuart J Greaves, Martin J Paterson, Adam Kirrander, Dave Townsend

{"title":"Excited state dynamics of azanaphthalenes reveal opportunities for the rational design of photoactive molecules.","authors":"Malcolm Garrow, Lauren Bertram, Abi Winter, Andrew W Prentice, Stuart W Crane, Paul D Lane, Stuart J Greaves, Martin J Paterson, Adam Kirrander, Dave Townsend","doi":"10.1038/s42004-024-01403-z","DOIUrl":"10.1038/s42004-024-01403-z","url":null,"abstract":"Various photoactive molecules contain motifs built on aza-aromatic heterocycles, although a detailed understanding of the excited state photophysics and photochemistry in such systems is not fully developed. To help address this issue, the non-adiabatic dynamics operating in azanaphthalenes under hexane solvation was studied following 267 nm excitation using ultrafast transient absorption spectroscopy. Specifically, the species quinoline, isoquinoline, quinazoline, quinoxaline, 1,6-naphthyridine, and 1,8-naphthyridine were investigated, providing a systematic variation in the relative positioning of nitrogen heteroatom centres within a bicyclic aromatic structure. Our results indicate considerable differences in excited state lifetimes, and in the propensity for intersystem crossing vs internal conversion across the molecular series. The overall pattern of behaviour can be explained in terms of potential energy barriers and spin-orbit coupling effects, as demonstrated by extensive quantum chemistry calculations undertaken at the SCS-ADC(2) level of theory. The fact that quantum chemistry calculations can achieve such detailed and nuanced agreement with experimental data across a full set of six molecules exhibiting subtle variations in their composition provides an excellent example of the current state-of-the-art and is indicative of future opportunities for rational design of photoactive molecules.","PeriodicalId":10529,"journal":{"name":"Communications Chemistry","volume":"8 1","pages":"7"},"PeriodicalIF":5.9,"publicationDate":"2025-01-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11717923/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142945906","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}

引用次数: 0

Real-time visualisation of fast nanoscale processes during liquid reagent mixing by liquid cell transmission electron microscopy. 液体细胞透射电子显微镜在液体试剂混合过程中快速纳米级过程的实时可视化。

IF 5.9 2区化学

Communications Chemistry Pub Date : 2025-01-09 DOI: 10.1038/s42004-025-01407-3

Govind Ummethala, Ravi Jada, Shourya Dutta-Gupta, Junbeom Park, Amir H Tavabi, Shibabrata Basak, Robert Hooley, Hongyu Sun, H Hugo Pérez Garza, Rüdiger-A Eichel, Rafal E Dunin-Borkowski, Sai Rama Krishna Malladi

{"title":"Real-time visualisation of fast nanoscale processes during liquid reagent mixing by liquid cell transmission electron microscopy.","authors":"Govind Ummethala, Ravi Jada, Shourya Dutta-Gupta, Junbeom Park, Amir H Tavabi, Shibabrata Basak, Robert Hooley, Hongyu Sun, H Hugo Pérez Garza, Rüdiger-A Eichel, Rafal E Dunin-Borkowski, Sai Rama Krishna Malladi","doi":"10.1038/s42004-025-01407-3","DOIUrl":"10.1038/s42004-025-01407-3","url":null,"abstract":"Liquid cell transmission electron microscopy (LCTEM) is a powerful technique for investigating crystallisation dynamics with nanometre spatial resolution. However, probing phenomena occurring in liquids while mixing two precursor solutions has proven extremely challenging, requiring sophisticated liquid cell designs. Here, we demonstrate that introducing and withdrawing solvents in sequence makes it possible to maintain optimal imaging conditions while mixing liquids in a commercial liquid cell. We succeeded in visualising a fast nanoscale crystallisation mechanism when an organic molecule of R-BINOL-CN dissolved in chloroform interacts with methanol. The scanning transmission electron microscopy images recorded in real-time during the interaction of the two volatile solvents reveal the formation of chain-like structures of R-BINOL-CN particles, whereas they coalesce to form single large particles when methanol is absent. Our approach of mixing liquids establishes a platform for novel LCTEM studies of a wide range of electron-beam-sensitive materials, including drug molecules, polymers and molecular amphiphiles.","PeriodicalId":10529,"journal":{"name":"Communications Chemistry","volume":"8 1","pages":"8"},"PeriodicalIF":5.9,"publicationDate":"2025-01-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11718259/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142945912","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}

引用次数: 0

Advancing macromolecular structure determination with microsecond X-ray pulses at a 4th generation synchrotron. 第四代同步加速器微秒x射线脉冲测定大分子结构的进展。

IF 5.9 2区化学

Communications Chemistry Pub Date : 2025-01-07 DOI: 10.1038/s42004-024-01404-y

Julien Orlans, Samuel L Rose, Gavin Ferguson, Marcus Oscarsson, Alejandro Homs Puron, Antonia Beteva, Samuel Debionne, Pascal Theveneau, Nicolas Coquelle, Jerome Kieffer, Paolo Busca, Jeremy Sinoir, Victor Armijo, Marcos Lopez Marrero, Franck Felisaz, Gergely Papp, Herve Gonzalez, Hugo Caserotto, Fabien Dobias, Jonathan Gigmes, Guillaume Lebon, Shibom Basu, Daniele de Sanctis

{"title":"Advancing macromolecular structure determination with microsecond X-ray pulses at a 4th generation synchrotron.","authors":"Julien Orlans, Samuel L Rose, Gavin Ferguson, Marcus Oscarsson, Alejandro Homs Puron, Antonia Beteva, Samuel Debionne, Pascal Theveneau, Nicolas Coquelle, Jerome Kieffer, Paolo Busca, Jeremy Sinoir, Victor Armijo, Marcos Lopez Marrero, Franck Felisaz, Gergely Papp, Herve Gonzalez, Hugo Caserotto, Fabien Dobias, Jonathan Gigmes, Guillaume Lebon, Shibom Basu, Daniele de Sanctis","doi":"10.1038/s42004-024-01404-y","DOIUrl":"https://doi.org/10.1038/s42004-024-01404-y","url":null,"abstract":"Serial macromolecular crystallography has become a powerful method to reveal room temperature structures of biological macromolecules and perform time-resolved studies. ID29, a flagship beamline of the ESRF 4th generation synchrotron, is the first synchrotron beamline in the world capable of delivering high brilliance microsecond X-ray pulses at high repetition rate for the structure determination of biological macromolecules at room temperature. The cardinal combination of microsecond exposure times, innovative beam characteristics and adaptable sample environment provides high quality complete data, even from an exceptionally small amount of crystalline material, enabling what we collectively term serial microsecond crystallography (SµX). After validating the use of different sample delivery methods with various model systems, we applied SµX to an integral membrane receptor, where only a few thousands diffraction images were sufficient to obtain a fully interpretable electron density map for the antagonist istradefylline-bound A2A receptor conformation, providing access to the antagonist binding mode. SµX, as demonstrated at ID29, will quickly find its broad applicability at upcoming 4th generation synchrotron sources worldwide and opens a new frontier in time-resolved SµX.","PeriodicalId":10529,"journal":{"name":"Communications Chemistry","volume":"8 1","pages":"6"},"PeriodicalIF":5.9,"publicationDate":"2025-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11707155/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142945903","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}

引用次数: 0

Modulation of Nrf2 expression by targeting i-motif DNA. 靶向i-motif DNA调控Nrf2表达。

IF 5.9 2区化学

Communications Chemistry Pub Date : 2025-01-06 DOI: 10.1038/s42004-024-01387-w

E F Warner, D Guneri, M A O'Connell, C J MacDonald, Z A E Waller

引用次数: 0

Unveiling the power of language models in chemical research question answering. 揭示语言模型在化学研究问题回答中的力量。

IF 5.9 2区化学

Communications Chemistry Pub Date : 2025-01-05 DOI: 10.1038/s42004-024-01394-x

Xiuying Chen, Tairan Wang, Taicheng Guo, Kehan Guo, Juexiao Zhou, Haoyang Li, Zirui Song, Xin Gao, Xiangliang Zhang

{"title":"Unveiling the power of language models in chemical research question answering.","authors":"Xiuying Chen, Tairan Wang, Taicheng Guo, Kehan Guo, Juexiao Zhou, Haoyang Li, Zirui Song, Xin Gao, Xiangliang Zhang","doi":"10.1038/s42004-024-01394-x","DOIUrl":"https://doi.org/10.1038/s42004-024-01394-x","url":null,"abstract":"While the abilities of language models are thoroughly evaluated in areas like general domains and biomedicine, academic chemistry remains less explored. Chemical QA tools also play a crucial role in both education and research by effectively translating complex chemical information into an understandable format. Addressing this gap, we introduce ScholarChemQA, a large-scale QA dataset constructed from chemical papers. Specifically, the questions are from paper titles with a question mark, and the multi-choice answers are reasoned out based on the corresponding abstracts. This dataset reflects typical real-world challenges, including an imbalanced data distribution and a substantial amount of unlabeled data that can be potentially useful. Correspondingly, we introduce a ChemMatch model, specifically designed to effectively answer chemical questions by fully leveraging our collected data. Experiments show that Large Language Models (LLMs) still have significant room for improvement in the field of chemistry. Moreover, ChemMatch significantly outperforms recent similar-scale baselines: https://github.com/iriscxy/chemmatch .","PeriodicalId":10529,"journal":{"name":"Communications Chemistry","volume":"8 1","pages":"4"},"PeriodicalIF":5.9,"publicationDate":"2025-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142929966","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}

引用次数: 0

An ultrafast algorithm for ultrafast time-resolved coherent Raman spectroscopy. 一种超快时间分辨相干拉曼光谱的超快算法。

IF 5.9 2区化学

Communications Chemistry Pub Date : 2025-01-04 DOI: 10.1038/s42004-024-01397-8

Francesco Mazza, Dirk van den Bekerom

引用次数: 0