ACS Publications最新文献_第9页

Elucidating the Critical Attributes of Sodium Triacetoxyborohydride to Tune Glycoconjugation via Reductive Amination. 阐明三乙酰氧基硼氢化钠通过还原胺化调节糖缀合的关键属性。

IF 3.9 2区化学

Bioconjugate Chemistry Pub Date : 2025-10-16 DOI: 10.1021/acs.bioconjchem.5c00377

Mackenzie L Smith, Sarah Sirajuddin, Adriana N Santiago-Miranda, Richard R Rustandi, Jacob H Waldman, Mikhail Reibarkh, Joseph P Smith, Patrick M McHugh

{"title":"Elucidating the Critical Attributes of Sodium Triacetoxyborohydride to Tune Glycoconjugation via Reductive Amination.","authors":"Mackenzie L Smith, Sarah Sirajuddin, Adriana N Santiago-Miranda, Richard R Rustandi, Jacob H Waldman, Mikhail Reibarkh, Joseph P Smith, Patrick M McHugh","doi":"10.1021/acs.bioconjchem.5c00377","DOIUrl":"https://doi.org/10.1021/acs.bioconjchem.5c00377","url":null,"abstract":"Pneumococcal conjugate vaccines (PCVs) have effectively enhanced immunogenicity by conjugating a carrier protein to a purified capsular polysaccharide. The degree of conjugation influences the effective size of the final conjugate, and control of this reaction is critical in developing a robust process. Sodium triacetoxyborohydride (STAB) is a common reducing agent used to perform reductive aminations to provide a means for conjugation and can be utilized as an in situ preparation in the PCV conjugation process. Robust analytical methods for characterizing STAB were not previously available. Herein, we develop methods to rapidly assess STAB for both activity and composition using quantitative NMR methodologies and apply these learnings to improve our understanding of the bioconjugation process. It was determined that decreasing the reaction temperature to synthesize STAB resulted in a more active reducing reagent enriched with sodium diacetoxyborohydride (SDAB). Conjugation reactions performed with a model polysaccharide and carrier protein found that an increased SDAB content led to larger conjugation sizes. Moreover, we established a correlation between the conjugate size and SDAB concentration by charging the reaction with varying molar equivalents of SDAB. Through this work, a deeper understanding of the critical attributes of STAB was developed using diverse analytical methods, and these learnings can be applied to develop a more appropriate control strategy for producing glycoconjugate therapeutics.","PeriodicalId":29,"journal":{"name":"Bioconjugate Chemistry","volume":" ","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145297903","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

Molecular Signatures of Nuclear Protein Alterations in Systemic Lupus Erythematosus across Disease Stages. 系统性红斑狼疮不同疾病阶段核蛋白改变的分子特征。

IF 3.6 2区生物学

Journal of Proteome Research Pub Date : 2025-10-16 DOI: 10.1021/acs.jproteome.5c00645

Qinxin Zhang, Yong Xia, Xiaofeng Li, Jie Li, Donge Tang, Yong Dai, Yulan Chen, Jing Du, Ling Ji, Wei Zhang

{"title":"Molecular Signatures of Nuclear Protein Alterations in Systemic Lupus Erythematosus across Disease Stages.","authors":"Qinxin Zhang, Yong Xia, Xiaofeng Li, Jie Li, Donge Tang, Yong Dai, Yulan Chen, Jing Du, Ling Ji, Wei Zhang","doi":"10.1021/acs.jproteome.5c00645","DOIUrl":"https://doi.org/10.1021/acs.jproteome.5c00645","url":null,"abstract":"Systemic lupus erythematosus (SLE) is a complex autoimmune disease characterized by immune dysregulation and the production of autoantibodies targeting nuclear components; yet, the molecular mechanisms linking nuclear protein alterations to disease activity remain poorly defined. Here, we performed integrative proteomic and phosphoproteomic analyses of peripheral blood mononuclear cells from 90 healthy individuals and 130 SLE patients, complemented by transcriptomic profiling of 1,461 SLE patients. Our multiomics analysis revealed progressive dysregulation of nuclear proteins, particularly those involved in RNA processing and immune regulation, with distinct subsets associated with remission and active disease states. Phosphoproteomic profiling uncovered dynamic phosphorylation changes, including reduced multisite phosphorylation of FKBP15 and aberrant activation of kinases such as CDK and CK2. Transcriptome-proteome integration highlighted persistent interferon signaling and inflammatory gene expression, while transcription factor (TF) analysis indicated dysregulation of STAT1 and IRF family members. Network analysis identified central hub proteins, such as NPM1 and PARP1, that bridge post-translational modifications with global transcriptional alterations. Collectively, these findings delineate a multilayered regulatory network connecting protein abundance, phosphorylation dynamics, and TF activity, thereby providing mechanistic insights into SLE pathogenesis and suggesting potential biomarkers and therapeutic targets for disease modulation.","PeriodicalId":48,"journal":{"name":"Journal of Proteome Research","volume":" ","pages":""},"PeriodicalIF":3.6,"publicationDate":"2025-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145297997","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

ANABAG: Annotated Antibody-Antigen Data Set with Unique Features for Antibody Engineering Applications. ANABAG：注释抗体抗原数据集与抗体工程应用的独特功能。

IF 5.3 2区化学

Journal of Chemical Information and Modeling Pub Date : 2025-10-16 DOI: 10.1021/acs.jcim.5c01599

Ilyas Grandguillaume, Fernando Luís Barroso da Silva, Catherine Etchebest

{"title":"ANABAG: Annotated Antibody-Antigen Data Set with Unique Features for Antibody Engineering Applications.","authors":"Ilyas Grandguillaume, Fernando Luís Barroso da Silva, Catherine Etchebest","doi":"10.1021/acs.jcim.5c01599","DOIUrl":"https://doi.org/10.1021/acs.jcim.5c01599","url":null,"abstract":"The analysis and prediction of antibody-antigen (Ab-Ag) interactions often overlook critical structural features such as glycosylation and important physicochemical conditions like pH and salt concentration. Additionally, the field lacks standardized criteria for selecting complexes based on structural properties and sequence identity. Common practices in data set construction rely on removing redundancy using sequence identity thresholds, which can inadvertently exclude complexes with alternative binding modes that share identical sequences. To enable more precise Ab-Ag modeling and antibody engineering, it is essential to incorporate richer structural and physical information into both physics-based and machine learning models. To address these limitations, we present ANABAG, a new curated data set of Ab-Ag complexes annotated at the residue level with UniProt sequence information and enriched with a wide range of structural and physicochemical features. The data set allows flexible filtering of complexes using a variety of descriptors available at both the complex and residue levels. Selected features are ready to use in machine learning workflows, while the structural files are compatible with antibody design and docking pipelines like Rosetta or Haddock. The complete data set is available on Zenodo at https://zenodo.org/records/17065788, and all accompanying scripts and usage documentation can be accessed via GitHub at https://github.com/DSIMB/anabag-handler.git.","PeriodicalId":44,"journal":{"name":"Journal of Chemical Information and Modeling ","volume":" ","pages":""},"PeriodicalIF":5.3,"publicationDate":"2025-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145306385","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

Poly(dl-Alanine-co-Glycine): Peptide Analogue of Poly(dl-Lactide-co-Glycolide). 聚（dl-丙氨酸-共甘氨酸）：聚（dl-丙氨酸-共甘氨酸）的肽类似物。

IF 5.4 2区化学

Biomacromolecules Pub Date : 2025-10-16 DOI: 10.1021/acs.biomac.5c01394

Jihyeon Baek, Seo Woo Chung, Zhangyu Piao, Byeongmoon Jeong

{"title":"Poly(dl-Alanine-co-Glycine): Peptide Analogue of Poly(dl-Lactide-co-Glycolide).","authors":"Jihyeon Baek, Seo Woo Chung, Zhangyu Piao, Byeongmoon Jeong","doi":"10.1021/acs.biomac.5c01394","DOIUrl":"https://doi.org/10.1021/acs.biomac.5c01394","url":null,"abstract":"We report poly(dl-alanine-co-glycine)s (dl-PAGs) as peptide-based analogues of the extensively studied ester-based poly(dl-lactide-co-glycolide)s (dl-PLGA)s. In contrast to the hydrophobic and water-insoluble dl-PLGAs, dl-PAGs containing less than 22 mol % glycine were water-soluble. Notably, their aqueous solutions exhibited a sol-to-gel transition upon heating at concentrations ranging from 7.0 to 16.0 wt %. Spectroscopic analyses─including 1H NMR, FTIR, and circular dichroism─suggest that this thermoresponsive behavior is driven by partial dehydration of the randomly coiled dl-PAG chains, akin to the mechanism observed in poly(N-isopropylacrylamide). dl-PAGs were stable in phosphate-buffered saline but underwent enzymatic degradation in the presence of proteolytic enzymes, such as collagenase and elastase. When injected subcutaneously into rats, the aqueous dl-PAG solutions formed in situ gels, with gel duration controllable from 7 to 15 days by adjusting the polymer composition. dl-PAGs elicited only mild inflammatory tissue responses, indicating good tissue compatibility. As an injectable, poly(ethylene glycol) (PEG)-free thermogelling system, dl-PAGs show a strong potential for diverse biomedical applications.","PeriodicalId":30,"journal":{"name":"Biomacromolecules","volume":" ","pages":""},"PeriodicalIF":5.4,"publicationDate":"2025-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145306434","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

Self-Assembly of Heterogeneous Hydrogels Enabled by Molecular Bridges. 基于分子桥的非均相水凝胶自组装研究。

IF 8.2 2区材料科学

ACS Applied Materials & Interfaces Pub Date : 2025-10-16 DOI: 10.1021/acsami.5c17363

Yidi Lu, Xi Chen, Jingda Tang, Guogao Zhang

{"title":"Self-Assembly of Heterogeneous Hydrogels Enabled by Molecular Bridges.","authors":"Yidi Lu, Xi Chen, Jingda Tang, Guogao Zhang","doi":"10.1021/acsami.5c17363","DOIUrl":"https://doi.org/10.1021/acsami.5c17363","url":null,"abstract":"Synthetic hydrogels typically exhibit homogeneous microstructures, which are formed through the polymerization of aqueous hydrogel precursors. While the aqueous nature of hydrogel precursors enables diverse processing methods, it concurrently presents a challenge: hydrogel precursors are immiscible with hydrophobic constituents. This limitation hinders efforts to develop heterogeneous microstructures in synthetic hydrogels. Here, we demonstrate that a common hydrogel monomer can function as a molecular bridge between a water molecule and a hydrophobic polymer, enabling the formation of a stable, homogeneous precursor solution of hydrophobic polymer, hydrogel monomer, and water. Upon polymerization of the hydrogel monomer, the bridging effect diminishes, rendering the hydrophobic polymer insoluble and inducing phase separation. The phase separation is arrested during polymerization, yielding self-assembled microstructures. The self-assembled heterogeneous hydrogels exhibit significantly enhanced mechanical performance compared to conventional homogeneous hydrogels. This strategy is broadly applicable to various hydrogel systems, providing a versatile approach for engineering heterogeneous microstructures in synthetic hydrogels.","PeriodicalId":5,"journal":{"name":"ACS Applied Materials & Interfaces","volume":" ","pages":""},"PeriodicalIF":8.2,"publicationDate":"2025-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145306382","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Ultrasonochemical-Assisted Synthesis of Defect-Rich Dual-Metal-Doped TiO₂ Nanomaterial as a High-Performance Cathode for Aqueous Zinc-Ion Batteries. 超声化学辅助合成富缺陷双金属掺杂TiO2纳米材料作为高性能锌离子电池正极材料

IF 8.2 2区材料科学

ACS Applied Materials & Interfaces Pub Date : 2025-10-16 DOI: 10.1021/acsami.5c12657

Thangavel Selvamani, Mohandas Sanjay Kumar, Muthuramalingam Prakash, Yunji Jeong, Michael Ruby Raj, Gibaek Lee

{"title":"Ultrasonochemical-Assisted Synthesis of Defect-Rich Dual-Metal-Doped TiO2 Nanomaterial as a High-Performance Cathode for Aqueous Zinc-Ion Batteries.","authors":"Thangavel Selvamani, Mohandas Sanjay Kumar, Muthuramalingam Prakash, Yunji Jeong, Michael Ruby Raj, Gibaek Lee","doi":"10.1021/acsami.5c12657","DOIUrl":"https://doi.org/10.1021/acsami.5c12657","url":null,"abstract":"The development of advanced electrode materials for aqueous zinc-ion batteries (AZIBs) has gained considerable interest for large-scale energy storage applications. Despite their potential, AZIBs often suffer from low Coulombic efficiency (CE) and rapid capacity degradation, mainly due to cathode dissolution and irreversible side reactions occurring at both electrodes. This study reports the successful design of a defect-rich, dual-metal (Mg and La)-doped TiO2 (D-ML-TiO2) cathode for AZIBs. The D-ML-TiO2 cathode demonstrates an impressive reversible capacity of 150 mAh g-1 at a current density of 25 mA g-1 over 100 cycles, along with exceptional rate capability (44 mAh g-1 at 2.0 A g-1). Furthermore, it exhibits remarkable long-term cyclic stability, maintaining 42 mAh g-1 at 2.0 A g-1 after 1000 cycles with nearly 100% CE. These findings highlight the pivotal role of defect-rich surface features in enhancing electrochemical performance, especially by improving the reversible capacity and cyclic stability. Ex situ characterizations confirmed a proton (H+)-assisted energy storage mechanism, involving coinsertion/extraction of Zn2+ and H+ ions on the D-ML-TiO2 surface. This work highlights the potential of defect-rich TiO2 as a high-performance cathode material for next-generation AZIBs.","PeriodicalId":5,"journal":{"name":"ACS Applied Materials & Interfaces","volume":" ","pages":""},"PeriodicalIF":8.2,"publicationDate":"2025-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145306389","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Molecular Modification of Cu-Based Electrodes via Electrografting: Effects of Modifier Structure on CO₂ Electroreduction Selectivity. 铜基电极的电接枝修饰：修饰剂结构对CO2电还原选择性的影响。

IF 8.2 2区材料科学

ACS Applied Materials & Interfaces Pub Date : 2025-10-16 DOI: 10.1021/acsami.5c13108

Duy Thai Nguyen, Ngoc Huan Tran, Hai Nam Ha, Sandrine Zanna, Minh Huong Ha Thi, Amal Lakhal, Cyril Ollivier, Louis Fensterbank, Marc Fontecave

{"title":"Molecular Modification of Cu-Based Electrodes via Electrografting: Effects of Modifier Structure on CO2 Electroreduction Selectivity.","authors":"Duy Thai Nguyen, Ngoc Huan Tran, Hai Nam Ha, Sandrine Zanna, Minh Huong Ha Thi, Amal Lakhal, Cyril Ollivier, Louis Fensterbank, Marc Fontecave","doi":"10.1021/acsami.5c13108","DOIUrl":"https://doi.org/10.1021/acsami.5c13108","url":null,"abstract":"CO2 electroreduction to multicarbon products using Cu-based catalysts is one of the strategies currently developed in order to valorize CO2 and store electricity. Molecular modification of material surfaces has been recently explored in order to tune the reactivity of Cu catalysts and improve their selectivity toward C2+ products, in particular ethylene and ethanol. Here, we compare four classes of precursors of aryl radicals, namely, aryl-iodoniums, -diazoniums, -sulfoniums, and -silicates, which are used for grafting an aromatic layer onto the surface of Cu nanoparticles via electroreduction or electrooxidation. In all cases, the surface modification promotes CO-CO coupling and C2+ product formation, leading to a much higher FEC2+/FECO (FE = Faradaic efficiency) ratio. However, we show that the composition of the layer is more complex and diverse than anticipated and likely explains the unexpectedly large variations in selectivity, even though the Cu catalysts were functionalized with presumably the same aromatic layer derived from the same aryl radical generated by the four different precursors. These classes of precursor salts are thus not interchangeable and provide a much larger scope of Cu surface modifications and Cu catalysts than anticipated to be studied independently.","PeriodicalId":5,"journal":{"name":"ACS Applied Materials & Interfaces","volume":" ","pages":""},"PeriodicalIF":8.2,"publicationDate":"2025-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145306415","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Evaluation of Cooperative Binding of Histone Post-Translational Modifications and the Surrounding Sequence by Trimethyllysine Reader Proteins. 三甲基赖氨酸解读蛋白与组蛋白翻译后修饰及其周围序列协同结合的评价。

IF 3 3区生物学

Biochemistry Biochemistry Pub Date : 2025-10-16 DOI: 10.1021/acs.biochem.5c00532

Christopher R Travis, Katherine I Albanese, Hanne C Henriksen, Kelsey M Kean, Marcey L Waters

{"title":"Evaluation of Cooperative Binding of Histone Post-Translational Modifications and the Surrounding Sequence by Trimethyllysine Reader Proteins.","authors":"Christopher R Travis, Katherine I Albanese, Hanne C Henriksen, Kelsey M Kean, Marcey L Waters","doi":"10.1021/acs.biochem.5c00532","DOIUrl":"https://doi.org/10.1021/acs.biochem.5c00532","url":null,"abstract":"Histone trimethyllysine (Kme3) reader proteins are emerging therapeutic targets. However, development of selective inhibitors has proven challenging given the conserved nature of the aromatic cage which binds Kme3 as well as the myriad reader proteins which bind Kme3 at the same position on histone tails. These readers rely on both the presence of Kme3 as well as the appropriate surrounding histone tail sequence to bind, suggesting that binding is highly cooperative. We recently found that a small subset of Kme3 readers bind with equal or tighter affinity to histone tail peptides which replace Kme3 with its neutral isostere, tBuNle. This unexpected result offers promise for therapeutic design. Herein, we utilize histone 3 tail peptides containing Kme3 or the unnatural tBuNle to probe cooperativity in reader protein binding. Through three case studies, we quantitatively determine that the degree of cooperativity in a reader protein binding histone Kme3 influences the degree of its aromatic cage preference for cationic versus neutral ligands. Moreover, we find that the degree of cooperativity differs for each reader, suggesting that such differences in cooperativity could be utilized strategically for selective inhibitor design and that mutation to either histones or readers to alter cooperativity could significantly affect a reader protein's selectivity for a specific post-translational modification.","PeriodicalId":28,"journal":{"name":"Biochemistry Biochemistry","volume":" ","pages":""},"PeriodicalIF":3.0,"publicationDate":"2025-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145306424","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Competition between S_N2 and E2 Pathways in CN^- + RI/RF Systems: Effects of Reactive Centers, Substitution, and Leaving Groups. CN- + RI/RF系统中SN2和E2通路的竞争：反应中心、取代和离去基的影响

IF 2.8 2区化学

The Journal of Physical Chemistry A Pub Date : 2025-10-16 DOI: 10.1021/acs.jpca.5c01919

Xu Liu, Mingyu Jia, Shiqi Tian, Hui Li, Boxue Pang, Yang Wu

{"title":"Competition between SN2 and E2 Pathways in CN- + RI/RF Systems: Effects of Reactive Centers, Substitution, and Leaving Groups.","authors":"Xu Liu, Mingyu Jia, Shiqi Tian, Hui Li, Boxue Pang, Yang Wu","doi":"10.1021/acs.jpca.5c01919","DOIUrl":"https://doi.org/10.1021/acs.jpca.5c01919","url":null,"abstract":"This study examines how substitution degrees in SN2 reactions using CN- and alkyl halides (RI/RF) are determined through detailed electronic structure calculations. The results reveal that for ambident nucleophile CN-, sp3 hybridized C dominates SN2 pathways at low substitution degrees (α = 1-2), while sp hybridized N demonstrates superior reactivity at high substitution degrees (α = 3). However, E2 pathways consistently favor C as the reactive center, regardless of the substitution degree. For CN- + RI systems, SN2 barriers increase significantly with α-methyl substitution, with activation strain model (ASM) analysis identifying strain energy as the primary influence of barrier heights, showing strong correlation with geometric distortion parameters (%D‡, R2 = 0.81-0.99). Conversely, E2 pathways maintain relatively stable geometric distortion through the concerted cleavage of Cα-I and Hβ-Cβ bonds, resulting in gradually decreasing barriers. Notably, the superior leaving group I leads to lower SN2 transition state barriers than E2 at α = 1-2, attributable to the weak C-I bond and minimal steric hindrance. At α = 3, increased steric bulk stabilizes the E2 pathway, providing an explanation for the experimentally observed significant rate enhancement at α = 3. In contrast, for CN- + RF systems, the barrier difference between E2 and SN2 pathways becomes smaller with increasing substitution degrees. This suggests distinct substitution degree-dependent trends in rate constants between systems containing leaving groups F and I.","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":" ","pages":""},"PeriodicalIF":2.8,"publicationDate":"2025-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145298022","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

Predicting the Solubility of Lignin via Machine Learning. 利用机器学习预测木质素的溶解度。

IF 5.4 2区化学

Biomacromolecules Pub Date : 2025-10-15 DOI: 10.1021/acs.biomac.5c00874

Changhang Zhang, Chenxin Sun, Xinyu Wu, Xiaoyu Li, Yunchang He, Hailan Lian

引用次数: 0