Tianwei Jia, Akul Y. Mehta, Catherine A. Tilton, Ea Kristine Clarisse Tulin, Lauren E. Pepi, Lukas Muerner, Stephan von Gunten, Jamie Heimburg-Molinaro, Sean R. Stowell and Richard D. Cummings*,
{"title":"","authors":"Tianwei Jia, Akul Y. Mehta, Catherine A. Tilton, Ea Kristine Clarisse Tulin, Lauren E. Pepi, Lukas Muerner, Stephan von Gunten, Jamie Heimburg-Molinaro, Sean R. Stowell and Richard D. Cummings*, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":10,"journal":{"name":"ACS Central Science","volume":"11 5","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":12.7,"publicationDate":"2025-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acscentsci.4c02124","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144454537","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
ACS Central SciencePub Date : 2025-05-27eCollection Date: 2025-06-25DOI: 10.1021/acscentsci.4c01826
Yueyu Yao, Jingyun Wu, Yue Hu, Laura Haubold, Obinna Uzosike, Guangming Cheng, Nan Yao, Gregory D Scholes, Michael H Hecht, Leah C Spangler
{"title":"<i>De Novo</i> Proteins Template the Formation of Semiconductor Quantum Dots.","authors":"Yueyu Yao, Jingyun Wu, Yue Hu, Laura Haubold, Obinna Uzosike, Guangming Cheng, Nan Yao, Gregory D Scholes, Michael H Hecht, Leah C Spangler","doi":"10.1021/acscentsci.4c01826","DOIUrl":"10.1021/acscentsci.4c01826","url":null,"abstract":"<p><p>Here, we present the first instance of utilizing <i>de novo</i> proteins to regulate the size of cadmium sulfide (CdS) quantum dots. Four proteins were found to bind to CdS and cap the growth of CdS quantum dots, leading to precise size control, as evidenced by absorbance and fluorescence spectra. Increasing the concentration of CdS does not change the absorbance and emission peaks, thereby indicating that the proteins effectively constrain the size of the quantum dots. Employing different proteins also yielded quantum dots with distinct optical and physical properties, including the appearance of biomediated nanorods when SynI3 was utilized. Moreover, the <i>de novo</i> proteins effectively maintained the stability of the quantum dots for up to 7 days, surpassing the stability of quantum dots capped by the small molecule, l-cysteine. The ability to cap CdS likely stems from their affinities for Cd<sup>2+</sup>, yet there does not seem to be a direct correlation between the affinity for Cd<sup>2+</sup> and the size of resulting quantum dots.</p>","PeriodicalId":10,"journal":{"name":"ACS Central Science","volume":"11 6","pages":"983-993"},"PeriodicalIF":12.7,"publicationDate":"2025-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12220126/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144551407","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
ACS Central SciencePub Date : 2025-05-22eCollection Date: 2025-06-25DOI: 10.1021/acscentsci.5c00548
Sang-Woo Jeon, Changwoo Do, Se Youn Moon, Tae-Hwan Kim
{"title":"Two-Dimensional Binary Superlattice of BNNT-Surfactant Vesicle Complex Induced by Electrostatic Interaction.","authors":"Sang-Woo Jeon, Changwoo Do, Se Youn Moon, Tae-Hwan Kim","doi":"10.1021/acscentsci.5c00548","DOIUrl":"10.1021/acscentsci.5c00548","url":null,"abstract":"<p><p>For a wide range of practical applications of boron nitride nanotubes (BNNTs), it is essential to achieve their highly ordered self-assembled structures. This study reports on a two-dimensional (2D) binary superlattice of individually exfoliated BNNTs with a negative surface charge (p-BNNT25) and cationic surfactant vesicles (CTAT/SDBS vesicles, prepared by mixing cetyltrimethylammonium tosylate (CTAT) and sodium dodecylbenzenesulfonate (SDBS)) complexes through electrostatic interactions. Depending on the surface charge density of the CTAT/SDBS vesicles and the mass ratio between the CTAT/SDBS vesicle and p-BNNT25, the CTAT/SDBS-BNNT complexes formed highly ordered superstructures. These structures include an intercalated lamellar phase with a centered rectangular structure (ICLP), in which a 2D array of p-BNNT25 is inserted into the multilamellar structure, and an AB<sub>3</sub> structure, in which the BNNTs are surrounded by surfactant micelles in a triangular arrangement. To the best of our knowledge, this is the first demonstration of the fabrication of highly ordered superstructures of individually exfoliated and negatively charged BNNTs with positively charged surfactant vesicles through electrostatic interactions. This approach for the 2D binary superlattices of CTAT/SDBS-BNNT complexes induced by electrostatic interactions is expected to be beneficial for a wide range of one-dimensional (1D) nanoparticle applications.</p>","PeriodicalId":10,"journal":{"name":"ACS Central Science","volume":"11 6","pages":"950-959"},"PeriodicalIF":12.7,"publicationDate":"2025-05-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12203259/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144525300","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Unveiling the Structure of Anhydrous Sodium Valproate with 3D Electron Diffraction and a Facile Sample Preparation Workflow.","authors":"Jiaoyan Xu, Vivek Srinivas, Rohit Kumar, Laura Pacoste, Yiwang Guo, Taimin Yang, Changquan Calvin Sun, Martin Högbom, Xiaodong Zou, Hongyi Xu","doi":"10.1021/acscentsci.5c00412","DOIUrl":"10.1021/acscentsci.5c00412","url":null,"abstract":"<p><p>Understanding the structure of an active pharmaceutical ingredient is essential for gaining insights into its physicochemical properties. Sodium valproate, one of the most effective antiepileptic drugs, was first approved for medical use in 1967. However, the structure of its anhydrous form has remained unresolved. This is because it was difficult to grow crystals of sufficient size for single-crystal X-ray diffraction (SCXRD). Although 3D electron diffraction (3D ED) can be used for studying crystals that are too small for SCXRD, the crystals of anhydrous sodium valproate are extremely sensitive to both humidity and electron beams. They degrade quickly both in air and under an electron beam at room temperature. In this study, we developed a glovebox-assisted cryo-transfer workflow for the preparation of EM grids in a protected atmosphere to overcome the current challenges for studying air- and beam-sensitive samples using 3D ED. Using this technique, we successfully determined the structure of anhydrous sodium valproate, revealing the formation of Na-valproate polyhedral chains. Our results provide a robust framework for the 3D ED analysis of air-sensitive crystals, greatly enhancing its utility across various scientific disciplines.</p>","PeriodicalId":10,"journal":{"name":"ACS Central Science","volume":"11 6","pages":"960-966"},"PeriodicalIF":12.7,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12203429/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144525301","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
ACS Central SciencePub Date : 2025-05-19eCollection Date: 2025-06-25DOI: 10.1021/acscentsci.5c00840
Louisa Dalton
{"title":"A Conversation with Elaine Bearer, Neuropathologist.","authors":"Louisa Dalton","doi":"10.1021/acscentsci.5c00840","DOIUrl":"https://doi.org/10.1021/acscentsci.5c00840","url":null,"abstract":"<p><p>Microplastics in dementia-affected brains resisted identification until she lit them up.</p>","PeriodicalId":10,"journal":{"name":"ACS Central Science","volume":"11 6","pages":"816-818"},"PeriodicalIF":12.7,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12203256/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144525282","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
ACS Central SciencePub Date : 2025-05-19eCollection Date: 2025-06-25DOI: 10.1021/acscentsci.5c00549
Aishanee Sur, David C Powers
{"title":"<i>In Crystallo</i> Photochemistry: Reimagining Synthetic Tractability with Transparent Single-Crystalline Flasks.","authors":"Aishanee Sur, David C Powers","doi":"10.1021/acscentsci.5c00549","DOIUrl":"10.1021/acscentsci.5c00549","url":null,"abstract":"<p><p>Expanding the boundaries of synthetic tractability of what molecules can be synthesized and isolated is an eternal challenge for synthetic chemists. The development of new synthetic methods and strategies enables the properties and potential functions of novel molecular targets to be experimentally evaluated. In the context of catalysis, predictable synthetic strategies are often available to access kinetically persistent intermediates such as catalyst resting states. In contrast, synthesis and characterization of the reactive intermediates are often not possible due to the fleeting lifetimes of these species. <i>In crystallo</i> photochemistry combines single-crystal matrix isolation with cryogenic photochemistry to enable reactive intermediates to be synthesized under conditions in which they are persistent and can be (crystallographically) characterized. This Outlook highlights key achievements of <i>in crystallo</i> photochemistry as well as discusses opportunities and challenges that confront realization of the potential of <i>in crystallo</i> synthesis to redefine the boundaries of synthetic tractability.</p>","PeriodicalId":10,"journal":{"name":"ACS Central Science","volume":"11 6","pages":"834-842"},"PeriodicalIF":12.7,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12220827/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144551408","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Multicatalysis-Enabled Multicomponent Reactions Generate a PTP1B Inhibitor.","authors":"Taoda Shi, Yukai Li, Jiying Yang, Weining Weng, Mengchu Zhang, Jirong Shu, Yu Qian, Tianyuan Zhang, Wenhao Hu","doi":"10.1021/acscentsci.5c00041","DOIUrl":"10.1021/acscentsci.5c00041","url":null,"abstract":"<p><p>Multicomponent reactions are powerful tools for expanding the chemical space in drug discovery, yet achieving selectivity remains a formidable challenge. Here, we introduce a multicatalytic strategy to enable a multicomponent reaction, utilizing a cooperative system of rhodium, copper, Brønsted acid, and magnesium catalysts. This approach achieves excellent chemo-, diastereo-, and enantioselectivity (up to 99% yield, >20:1 dr, and 99% ee). Mechanistic studies, combining experimental and computational analyses, reveal a cascade sequence involving cyclopropenation, desilylation, cyclization, isomerization, aldol addition, and hydrolysis. This highly selective method exhibits broad substrate generality, producing 50 diverse CHBOs. Virtual screening and rapid biological evaluation led to the discovery of (<i>S</i>, <i>S</i>)-<b>3ak</b>, a potent PTP1B inhibitor with a submicromolar IC<sub>50</sub> value. Notably, (<i>S</i>, <i>S</i>)-<b>3ak</b> demonstrated 3-fold higher potency than its enantiomer, underscoring the critical role of chirality. Molecular docking studies elucidated the enantioselective binding mechanism, revealing key interactions responsible for activity differences. In summary, this MMCR strategy enables efficient access to enantiopure bioactive molecules and facilitates drug discovery, exemplified by a novel chiral PTP1B inhibitor.</p>","PeriodicalId":10,"journal":{"name":"ACS Central Science","volume":"11 6","pages":"938-949"},"PeriodicalIF":12.7,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12203432/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144525295","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Submolecular Resolution of β‑Sheet Plasticity: Decoding Mutations and PTMs in Protein Aggregation Disorders.","authors":"Ruonan Wang, Zhongyi Jian, Yanlian Yang, Chen Wang, Lanlan Yu, Mingzhan Wang, Chenxuan Wang","doi":"10.1021/acscentsci.5c00421","DOIUrl":"10.1021/acscentsci.5c00421","url":null,"abstract":"<p><p>The functional diversity of proteins often arises from the remodeling of conformational ensembles, particularly through mutations and post-translational modifications (PTMs). However, experimentally characterizing such ensembles remains challenging due to their heterogeneous and transient nature. Here, we report the determination of the conformational substates of β-sheets and the effect associated with mutations and PTMs in human islet amyloid polypeptide (hIAPP) via scanning tunneling microscopy (STM). Thanks to the ultrahigh resolution of STM, the β-sheets formed by the assembly of hIAPP were revealed to be conformationally diverse, including 17 types of conformational substates concomitant with 60 types of interconformation interactions. These conformational substates are highly heterogeneous in the folding structures but close in energy. Four mutations and PTMs were carried out with hIAPP to investigate the evolvability of the β-sheet assembly. Regulation effects accomplished by the mutations and PTMs on the conformational ensembles of β-sheets have been identified, including the number of conformational substates, the most probable substates, and the topography of the energetic landscapes of inter-β-strand interactions. Different types of variations show divergence in the influences on the β-sheet conformational ensembles, which is correlated with the divergent aggregation propensity. Our results highlight the plasticity of conformational ensembles upon mutations and PTMs.</p>","PeriodicalId":10,"journal":{"name":"ACS Central Science","volume":"11 6","pages":"927-937"},"PeriodicalIF":12.7,"publicationDate":"2025-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12203261/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144525298","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
ACS Central SciencePub Date : 2025-05-14DOI: 10.1021/acscentsci.5c0081310.1021/acscentsci.5c00813
Katarina Zimmer,
{"title":"A Conversation with Matthias Rillig, Soil Ecologist","authors":"Katarina Zimmer, ","doi":"10.1021/acscentsci.5c0081310.1021/acscentsci.5c00813","DOIUrl":"https://doi.org/10.1021/acscentsci.5c00813https://doi.org/10.1021/acscentsci.5c00813","url":null,"abstract":"<p >Rillig uncovers how microplastics are transforming soil.</p>","PeriodicalId":10,"journal":{"name":"ACS Central Science","volume":"11 5","pages":"642–644 642–644"},"PeriodicalIF":12.7,"publicationDate":"2025-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acscentsci.5c00813","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144146342","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
ACS Central SciencePub Date : 2025-05-14eCollection Date: 2025-05-28DOI: 10.1021/acscentsci.5c00813
Katarina Zimmer
{"title":"A Conversation with Matthias Rillig, Soil Ecologist.","authors":"Katarina Zimmer","doi":"10.1021/acscentsci.5c00813","DOIUrl":"https://doi.org/10.1021/acscentsci.5c00813","url":null,"abstract":"<p><p>Rillig uncovers how microplastics are transforming soil.</p>","PeriodicalId":10,"journal":{"name":"ACS Central Science","volume":"11 5","pages":"642-644"},"PeriodicalIF":12.7,"publicationDate":"2025-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12123456/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144197668","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}