JACS Au最新文献

{"title":"Challenges and Perspectives of Environmental Catalysis for NOx Reduction","authors":"Yanqi Chen,&nbsp;Xiangyu Liu,&nbsp;Penglu Wang*,&nbsp;Maryam Mansoor,&nbsp;Jin Zhang,&nbsp;Dengchao Peng,&nbsp;Lupeng Han and Dengsong Zhang*,&nbsp;","doi":"10.1021/jacsau.4c0057210.1021/jacsau.4c00572","DOIUrl":"https://doi.org/10.1021/jacsau.4c00572https://doi.org/10.1021/jacsau.4c00572","url":null,"abstract":"<p >Environmental catalysis has attracted great interest in air and water purification. Selective catalytic reduction with ammonia (NH₃-SCR) as a representative technology of environmental catalysis is of significance to the elimination of nitrogen oxides (NO_<i>x</i>) emitting from stationary and mobile sources. However, the evolving energy landscape in the nonelectric sector and the changing nature of fuel in motor vehicles present new challenges for NO_<i>x</i> catalytic purification over the traditional NH₃-SCR catalysts. These challenges primarily revolve around the application limitations of conventional industrial NH₃-SCR catalysts, such as V₂O₅-WO₃(MoO₃)/TiO₂ and chabazite (CHA) structured zeolites, in meeting both the severe requirements of high activity at ultralow temperatures and robust resistance to the wide array of poisons (SO₂, HCl, phosphorus, alkali metals, and heavy metals, etc.) existing in more complex operating conditions of new application scenarios. Additionally, volatile organic compounds (VOCs) coexisting with NO_<i>x</i> in exhaust gas has emerged as a critical factor further impeding the highly efficient reduction of NO_<i>x</i>. Therefore, confronting the challenges inherent in current NH₃-SCR technology and drawing from the established NH₃-SCR reaction mechanisms, we discern that the strategic manipulation of the properties of surface acidity and redox over NH₃-SCR catalysts constitutes an important pathway for increasing the catalytic efficiency at low temperatures. Concurrently, the establishment of protective sites and confined structures combined with the strategies for triggering antagonistic effects emerge as imperative items for strengthening the antipoisoning potentials of NH₃-SCR catalysts. Finally, we contemplate the essential status of selective synergistic catalytic elimination technology for abating NO_<i>x</i> and VOCs. By virtue of these discussions, we aim to offer a series of innovative guiding perspectives for the further advancement of environmental catalysis technology for the highly efficient NO_<i>x</i> catalytic purification from nonelectric industries and motor vehicles.</p>","PeriodicalId":94060,"journal":{"name":"JACS Au","volume":null,"pages":null},"PeriodicalIF":8.5,"publicationDate":"2024-08-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/jacsau.4c00572","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142075298","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Sulfonated Microporous Polyxanthene Binder for High-Temperature Hydrogen Fuel Cells","authors":"Shuo Yang,&nbsp;Hui Li,&nbsp;Wenhao Zou,&nbsp;Rene Ling,&nbsp;Xinchi Ma,&nbsp;Siyu Chen,&nbsp;Zhengjin Yang* and Tongwen Xu*,&nbsp;","doi":"10.1021/jacsau.4c0056510.1021/jacsau.4c00565","DOIUrl":"https://doi.org/10.1021/jacsau.4c00565https://doi.org/10.1021/jacsau.4c00565","url":null,"abstract":"<p >High-temperature proton exchange membrane fuel cells based on phosphoric acid-doped polybenzimidazole (PBI) materials face challenges of low power output and low Pt utilization due to the lack of suitable electrode binders. We have developed a sulfonated microporous polymer material (namely, SPX, i.e., sulfonated polyxanthene) with excellent chemical stability, to be used as the electrode binder. The rigid and contorted polymer structure of SPX reduces the adsorption of the ionomer on the Pt catalyst surface, prevents phosphoric acid loss, and promotes the rapid transport of reactant gases and water molecules within the catalyst layer. The cell performance is thereby significantly improved, with a Pt utilization reaching 42.51%, and a peak power density approaching 805 mW cm^–2 at 180 °C, surpassing the performance of cells using PBI as a binder.</p>","PeriodicalId":94060,"journal":{"name":"JACS Au","volume":null,"pages":null},"PeriodicalIF":8.5,"publicationDate":"2024-08-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/jacsau.4c00565","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142075579","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Connecting Protein Millisecond Conformational Dynamics to Protein Thermal Stability.","authors":"Xue-Ni Hou, Bin Song, Chang Zhao, Wen-Ting Chu, Mei-Xia Ruan, Xu Dong, Ling-Shen Meng, Zhou Gong, Yu-Xiang Weng, Jie Zheng, Jin Wang, Chun Tang","doi":"10.1021/jacsau.4c00649","DOIUrl":"https://doi.org/10.1021/jacsau.4c00649","url":null,"abstract":"<p><p>The stability of protein folded states is crucial for its function, yet the relationship with the protein sequence remains poorly understood. Prior studies have focused on the amino acid composition and thermodynamic couplings within a single folded conformation, overlooking the potential contribution of protein dynamics. Here, we address this gap by systematically analyzing the impact of alanine mutations in the C-terminal β-strand (β5) of ubiquitin, a model protein exhibiting millisecond timescale interconversion between two conformational states differing in the β5 position. Our findings unveil a negative correlation between millisecond dynamics and thermal stability, with alanine substitutions at seemingly flexible C-terminal residues significantly enhancing thermostability. Integrating spectroscopic and computational approaches, we demonstrate that the thermally unfolded state retains a substantial secondary structure but lacks β5 engagement, recapitulating the transition state for millisecond dynamics. Thus, alanine mutations that modulate the stabilities of the folded states with respect to the partially unfolded state impact both the dynamics and stability. Our findings underscore the importance of conformational dynamics with implications for protein engineering and design.</p>","PeriodicalId":94060,"journal":{"name":"JACS Au","volume":null,"pages":null},"PeriodicalIF":8.5,"publicationDate":"2024-08-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11350723/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142116492","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Connecting Protein Millisecond Conformational Dynamics to Protein Thermal Stability","authors":"Xue-Ni Hou,&nbsp;Bin Song,&nbsp;Chang Zhao,&nbsp;Wen-Ting Chu,&nbsp;Mei-Xia Ruan,&nbsp;Xu Dong,&nbsp;Ling-Shen Meng,&nbsp;Zhou Gong,&nbsp;Yu-Xiang Weng,&nbsp;Jie Zheng*,&nbsp;Jin Wang* and Chun Tang*,&nbsp;","doi":"10.1021/jacsau.4c0064910.1021/jacsau.4c00649","DOIUrl":"https://doi.org/10.1021/jacsau.4c00649https://doi.org/10.1021/jacsau.4c00649","url":null,"abstract":"<p >The stability of protein folded states is crucial for its function, yet the relationship with the protein sequence remains poorly understood. Prior studies have focused on the amino acid composition and thermodynamic couplings within a single folded conformation, overlooking the potential contribution of protein dynamics. Here, we address this gap by systematically analyzing the impact of alanine mutations in the C-terminal β-strand (β5) of ubiquitin, a model protein exhibiting millisecond timescale interconversion between two conformational states differing in the β5 position. Our findings unveil a negative correlation between millisecond dynamics and thermal stability, with alanine substitutions at seemingly flexible C-terminal residues significantly enhancing thermostability. Integrating spectroscopic and computational approaches, we demonstrate that the thermally unfolded state retains a substantial secondary structure but lacks β5 engagement, recapitulating the transition state for millisecond dynamics. Thus, alanine mutations that modulate the stabilities of the folded states with respect to the partially unfolded state impact both the dynamics and stability. Our findings underscore the importance of conformational dynamics with implications for protein engineering and design.</p>","PeriodicalId":94060,"journal":{"name":"JACS Au","volume":null,"pages":null},"PeriodicalIF":8.5,"publicationDate":"2024-08-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/jacsau.4c00649","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142075403","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Chiral Fluorescent Antifungal Azole Probes Detect Resistance, Uptake Dynamics, and Subcellular Distribution in <i>Candida</i> Species.","authors":"Vlad Koren, Efrat Ben-Zeev, Ivan Voronov, Micha Fridman","doi":"10.1021/jacsau.4c00479","DOIUrl":"https://doi.org/10.1021/jacsau.4c00479","url":null,"abstract":"<p><p>Azoles are essential for fungal infection treatment, yet the increasing resistance highlights the need for innovative diagnostic tools and strategies to revitalize this class of antifungals. We developed two enantiomers of a fluorescent antifungal azole probe (<b>1</b> _<i>S</i> and <b>1</b> _<i>R</i> ), analyzing 60 <i>Candida</i> strains via live-cell microscopy. A database of azole distribution images in strains of <i>Candida albicans</i>, <i>Candida glabrata</i>, and <i>Candida parapsilosis</i>, among the most important pathogenic <i>Candida</i> species, was established and analyzed. This analysis revealed distinct populations of yeast cells based on the correlation between fluorescent probe uptake and cell diameter. Varied uptake levels and subcellular distribution patterns were observed in <i>C. albicans</i>, <i>C. glabrata</i>, and <i>C. parapsilosis</i>, with the latter displaying increased localization to lipid droplets. Comparison of the more potent fluorescent antifungal azole probe enantiomer <b>1</b> _<i>S</i> with the moderately potent enantiomer <b>1</b> _<i>R</i> highlighted time-dependent differences in the uptake profiles. The former displayed a marked elevation in uptake after approximately 150 min, indicating the time required for significant cell permeabilization to occur and its association with the azole's antifungal activity potency. Divergent uptake levels between susceptible and high efflux-based azole-resistant strains were detected, offering a rapid diagnostic approach for identifying azole resistance. This study highlights unique insights achievable through fluorescent antifungal azole probes, unraveling the complexities of azole resistance, subcellular dynamics, and uptake within fungal pathogens.</p>","PeriodicalId":94060,"journal":{"name":"JACS Au","volume":null,"pages":null},"PeriodicalIF":8.5,"publicationDate":"2024-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11350599/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142116490","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Unveiling the Mechanism of Plasma-Catalytic Low-Temperature Water-Gas Shift Reaction over Cu/γ-Al₂O₃ Catalysts.","authors":"Xiaoqiang Shen, Michael Craven, Jiacheng Xu, Yaolin Wang, Zhi Li, Weitao Wang, Shuiliang Yao, Zuliang Wu, Nan Jiang, Xuanbo Zhou, Kuan Sun, Xuesen Du, Xin Tu","doi":"10.1021/jacsau.4c00518","DOIUrl":"https://doi.org/10.1021/jacsau.4c00518","url":null,"abstract":"<p><p>The water-gas shift (WGS) reaction is a crucial process for hydrogen production. Unfortunately, achieving high reaction rates and yields for the WGS reaction at low temperatures remains a challenge due to kinetic limitations. Here, nonthermal plasma coupled to Cu/γ-Al₂O₃ catalysts was employed to enable the WGS reaction at considerably lower temperatures (up to 140 °C). For comparison, thermal-catalytic WGS reactions using the same catalysts were conducted at 140-300 °C. The best performance (72.1% CO conversion and 67.4% H₂ yield) was achieved using an 8 wt % Cu/γ-Al₂O₃ catalyst in plasma catalysis at ∼140 °C, with 8.74 MJ mol^-1 energy consumption and 8.5% H₂ fuel production efficiency. Notably, conventional thermal catalysis proved to be ineffective at such low temperatures. Density functional theory calculations, coupled with <i>in situ</i> diffuse reflectance infrared Fourier transform spectroscopy, revealed that the plasma-generated OH radicals significantly enhanced the WGS reaction by influencing both the redox and carboxyl reaction pathways.</p>","PeriodicalId":94060,"journal":{"name":"JACS Au","volume":null,"pages":null},"PeriodicalIF":8.5,"publicationDate":"2024-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11350726/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142116510","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Unveiling the Mechanism of Plasma-Catalytic Low-Temperature Water–Gas Shift Reaction over Cu/γ-Al2O3 Catalysts","authors":"Xiaoqiang Shen,&nbsp;Michael Craven,&nbsp;Jiacheng Xu,&nbsp;Yaolin Wang,&nbsp;Zhi Li,&nbsp;Weitao Wang,&nbsp;Shuiliang Yao,&nbsp;Zuliang Wu,&nbsp;Nan Jiang,&nbsp;Xuanbo Zhou,&nbsp;Kuan Sun,&nbsp;Xuesen Du* and Xin Tu*,&nbsp;","doi":"10.1021/jacsau.4c0051810.1021/jacsau.4c00518","DOIUrl":"https://doi.org/10.1021/jacsau.4c00518https://doi.org/10.1021/jacsau.4c00518","url":null,"abstract":"<p >The water–gas shift (WGS) reaction is a crucial process for hydrogen production. Unfortunately, achieving high reaction rates and yields for the WGS reaction at low temperatures remains a challenge due to kinetic limitations. Here, nonthermal plasma coupled to Cu/γ-Al₂O₃ catalysts was employed to enable the WGS reaction at considerably lower temperatures (up to 140 °C). For comparison, thermal-catalytic WGS reactions using the same catalysts were conducted at 140–300 °C. The best performance (72.1% CO conversion and 67.4% H₂ yield) was achieved using an 8 wt % Cu/γ-Al₂O₃ catalyst in plasma catalysis at ∼140 °C, with 8.74 MJ mol^–1 energy consumption and 8.5% H₂ fuel production efficiency. Notably, conventional thermal catalysis proved to be ineffective at such low temperatures. Density functional theory calculations, coupled with <i>in situ</i> diffuse reflectance infrared Fourier transform spectroscopy, revealed that the plasma-generated OH radicals significantly enhanced the WGS reaction by influencing both the redox and carboxyl reaction pathways.</p>","PeriodicalId":94060,"journal":{"name":"JACS Au","volume":null,"pages":null},"PeriodicalIF":8.5,"publicationDate":"2024-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/jacsau.4c00518","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142075247","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Chiral Fluorescent Antifungal Azole Probes Detect Resistance, Uptake Dynamics, and Subcellular Distribution in Candida Species","authors":"Vlad Koren,&nbsp;Efrat Ben-Zeev,&nbsp;Ivan Voronov and Micha Fridman*,&nbsp;","doi":"10.1021/jacsau.4c0047910.1021/jacsau.4c00479","DOIUrl":"https://doi.org/10.1021/jacsau.4c00479https://doi.org/10.1021/jacsau.4c00479","url":null,"abstract":"<p >Azoles are essential for fungal infection treatment, yet the increasing resistance highlights the need for innovative diagnostic tools and strategies to revitalize this class of antifungals. We developed two enantiomers of a fluorescent antifungal azole probe (<b>1</b>_<i>S</i> and <b>1</b>_<i>R</i>), analyzing 60 <i>Candida</i> strains via live-cell microscopy. A database of azole distribution images in strains of <i>Candida albicans</i>, <i>Candida glabrata</i>, and <i>Candida parapsilosis</i>, among the most important pathogenic <i>Candida</i> species, was established and analyzed. This analysis revealed distinct populations of yeast cells based on the correlation between fluorescent probe uptake and cell diameter. Varied uptake levels and subcellular distribution patterns were observed in <i>C. albicans</i>, <i>C. glabrata</i>, and <i>C. parapsilosis</i>, with the latter displaying increased localization to lipid droplets. Comparison of the more potent fluorescent antifungal azole probe enantiomer <b>1</b>_<i>S</i> with the moderately potent enantiomer <b>1</b>_<i>R</i> highlighted time-dependent differences in the uptake profiles. The former displayed a marked elevation in uptake after approximately 150 min, indicating the time required for significant cell permeabilization to occur and its association with the azole’s antifungal activity potency. Divergent uptake levels between susceptible and high efflux-based azole-resistant strains were detected, offering a rapid diagnostic approach for identifying azole resistance. This study highlights unique insights achievable through fluorescent antifungal azole probes, unraveling the complexities of azole resistance, subcellular dynamics, and uptake within fungal pathogens.</p>","PeriodicalId":94060,"journal":{"name":"JACS Au","volume":null,"pages":null},"PeriodicalIF":8.5,"publicationDate":"2024-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/jacsau.4c00479","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142075246","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Toward Efficient and Unified Treatment of Static and Dynamic Correlations in Generalized Kohn–Sham Density Functional Theory","authors":"Yizhen Wang,&nbsp;Zihan Lin,&nbsp;Runhai Ouyang,&nbsp;Bin Jiang,&nbsp;Igor Ying Zhang* and Xin Xu*,&nbsp;","doi":"10.1021/jacsau.4c0048810.1021/jacsau.4c00488","DOIUrl":"https://doi.org/10.1021/jacsau.4c00488https://doi.org/10.1021/jacsau.4c00488","url":null,"abstract":"<p >Accurate description of the static correlation poses a persistent challenge in electronic structure theory, particularly when it has to be concurrently considered with the dynamic correlation. We develop here a method in the generalized Kohn–Sham density functional theory (DFT) framework, named R-xDH7-SCC15, which achieves an unprecedented accuracy in capturing the static correlation, while maintaining a good description of the dynamic correlation on par with the state-of-the-art DFT and wave function theory methods, all grounded in the same single-reference black-box methodology. Central to R-xDH7-SCC15 is a general-purpose static correlation correction (SCC) model applied to the renormalized XYG3-type doubly hybrid method (R-xDH7). The SCC model development involves a hybrid machine learning strategy that integrates symbolic regression with nonlinear parameter optimization, aiming to achieve a balance between generalization capability, numerical accuracy, and interpretability. Extensive benchmark studies confirm the robustness and broad applicability of R-xDH7-SCC15 across a diverse array of main-group chemical scenarios. Notably, it displays exceptional aptitude in accurately characterizing intricate reaction kinetics and dynamic processes in regions distant from equilibrium, where the influence of static correlation is most profound. Its capability to consistently and efficiently predict the whole energy profiles, activation barriers, and reaction pathways within a user-friendly “black-box” framework represents an important advance in the field of electronic structure theory.</p>","PeriodicalId":94060,"journal":{"name":"JACS Au","volume":null,"pages":null},"PeriodicalIF":8.5,"publicationDate":"2024-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/jacsau.4c00488","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142074958","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Machine Learning Optimizing Enzyme/ZIF Biocomposites for Enhanced Encapsulation Efficiency and Bioactivity","authors":"Weibin Liang*,&nbsp;Sisi Zheng,&nbsp;Ying Shu and Jun Huang*,&nbsp;","doi":"10.1021/jacsau.4c0048510.1021/jacsau.4c00485","DOIUrl":"https://doi.org/10.1021/jacsau.4c00485https://doi.org/10.1021/jacsau.4c00485","url":null,"abstract":"<p >In this study, we present the first example of using a machine learning (ML)-assisted design strategy to optimize the synthesis formulation of enzyme/ZIFs (zeolitic imidazolate framework) for enhanced performance. Glucose oxidase (GOx) and horseradish peroxidase (HRP) were chosen as model enzymes, while Zn(eIM)₂ (eIM = 2-ethylimidazolate) was selected as the model ZIF to test our ML-assisted workflow paradigm. Through an iterative ML-driven training-design-synthesis-measurement workflow, we efficiently discovered GOx/ZIF (G151) and HRP/ZIF (H150) with their overall performance index (OPI) values (OPI represents the product of encapsulation efficiency (<i>E</i> in %), retained enzymatic activity (<i>A</i> in %), and thermal stability (<i>T</i> in %)) at least 1.3 times higher than those in systematic seed data studies. Furthermore, advanced statistical methods derived from the trained random forest model qualitatively and quantitatively reveal the relationship among synthesis, structure, and performance in the enzyme/ZIF system, offering valuable guidance for future studies on enzyme/ZIFs. Overall, our proposed ML-assisted design strategy holds promise for accelerating the development of enzyme/ZIFs and other enzyme immobilization systems for biocatalysis applications and beyond, including drug delivery and sensing, among others.</p>","PeriodicalId":94060,"journal":{"name":"JACS Au","volume":null,"pages":null},"PeriodicalIF":8.5,"publicationDate":"2024-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/jacsau.4c00485","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142075155","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}