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Bulletin of the Korean Chemical Society最新文献

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IF 2.2 4区 化学
Bulletin of the Korean Chemical Society Pub Date : 2026-04-07
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引用次数: 0
IF 2.2 4区 化学
Bulletin of the Korean Chemical Society Pub Date : 2026-04-06
{"title":"","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":54252,"journal":{"name":"Bulletin of the Korean Chemical Society","volume":"47 5","pages":"617-635"},"PeriodicalIF":2.2,"publicationDate":"2026-04-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148066953","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
IF 2.2 4区 化学
Bulletin of the Korean Chemical Society Pub Date : 2026-04-05
{"title":"","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":54252,"journal":{"name":"Bulletin of the Korean Chemical Society","volume":"47 4","pages":"429-435"},"PeriodicalIF":2.2,"publicationDate":"2026-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148065451","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
IF 2.2 4区 化学
Bulletin of the Korean Chemical Society Pub Date : 2026-03-31
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引用次数: 0
IF 2.2 4区 化学
Bulletin of the Korean Chemical Society Pub Date : 2026-03-27
{"title":"","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":54252,"journal":{"name":"Bulletin of the Korean Chemical Society","volume":"47 5","pages":"527-550"},"PeriodicalIF":2.2,"publicationDate":"2026-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148093638","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
IF 2.2 4区 化学
Bulletin of the Korean Chemical Society Pub Date : 2026-03-25
{"title":"","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":54252,"journal":{"name":"Bulletin of the Korean Chemical Society","volume":"47 4","pages":"463-468"},"PeriodicalIF":2.2,"publicationDate":"2026-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148092842","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Defining chemical problems for artificial intelligence models 为人工智能模型定义化学问题
IF 2.2 4区 化学
Bulletin of the Korean Chemical Society Pub Date : 2026-03-20 Epub Date: 2026-01-25 DOI: 10.1002/bkcs.70113
Joonyoung F. Joung
{"title":"Defining chemical problems for artificial intelligence models","authors":"Joonyoung F. Joung","doi":"10.1002/bkcs.70113","DOIUrl":"https://doi.org/10.1002/bkcs.70113","url":null,"abstract":"<p>Artificial intelligence has become an increasingly important tool in chemistry, yet its impact is often constrained by how chemical problems are defined for machine learning. In this Personal Account, I argue that dataset construction plays a central role in AI-driven chemistry, not merely as a preparatory step but as a means of formalizing new chemical learning problems. I summarize recent efforts to build machine-learning-ready datasets in three domains: molecular property prediction, property-conditioned molecular design, and reaction mechanism prediction. Experimentally measured optical property datasets were curated to explicitly incorporate environmental context, enabling models to learn structure–environment–property relationships that reflect real experimental conditions and to support inverse design of functional chromophores. For chemical reactivity, large-scale mechanistic datasets were constructed through rule-based imputation of elementary steps, transforming overall reactions into supervised learning problems for mechanism prediction. Limitations of sequence-based reaction models motivated the development of FlowER, which represents reactions as electron redistribution processes using bond–electron matrices and enforces mass conservation by construction, allowing direct integration with quantum chemical validation. Together, these studies illustrate a unifying perspective in which datasets, representations, models, and downstream workflows are designed jointly, guided by chemical intuition. By framing dataset construction as an act of problem definition, this Account highlights how chemists can shape the scope and direction of artificial intelligence as a tool for chemical discovery.</p>","PeriodicalId":54252,"journal":{"name":"Bulletin of the Korean Chemical Society","volume":"47 3","pages":"317-327"},"PeriodicalIF":2.2,"publicationDate":"2026-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147569017","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Quaternary ammonium-modified water-soluble boron-dipyrromethene photosensitizers for fluorescence imaging and photodynamic therapy 用于荧光成像和光动力治疗的季铵改性水溶性硼-二硝基甲烷光敏剂
IF 2.2 4区 化学
Bulletin of the Korean Chemical Society Pub Date : 2026-03-20 Epub Date: 2026-02-07 DOI: 10.1002/bkcs.70110
Arrhon Mae Bongo, Hayeon Kim, Juseon Roh, Seyoon Park, Duy Khuong Mai, Seok-Jun Kim, Sung Cho, Ho-Joong Kim
{"title":"Quaternary ammonium-modified water-soluble boron-dipyrromethene photosensitizers for fluorescence imaging and photodynamic therapy","authors":"Arrhon Mae Bongo,&nbsp;Hayeon Kim,&nbsp;Juseon Roh,&nbsp;Seyoon Park,&nbsp;Duy Khuong Mai,&nbsp;Seok-Jun Kim,&nbsp;Sung Cho,&nbsp;Ho-Joong Kim","doi":"10.1002/bkcs.70110","DOIUrl":"https://doi.org/10.1002/bkcs.70110","url":null,"abstract":"<p>Quaternary-ammonium-functionalized BODIPY photosensitizers were synthesized and systematically investigated to elucidate the influence of meso-phenyl electronic substitution on photophysical properties, intracellular behavior, and photodynamic therapy (PDT) performance. Four water-soluble, cationic BODIPY derivatives bearing para-substituents (–H, –OMe, –NO<sub>2</sub>, and –I) were prepared via an azide–alkyne click reaction, enabling a controlled structure–property comparison using a fixed mitochondrial-targeting scaffold. All compounds exhibited characteristic BODIPY absorption and emission profiles, with BHTP, BMTP, and BITP maintaining high fluorescence quantum yields, whereas BNTP showed pronounced fluorescence quenching due to photo-induced electron transfer. Singlet oxygen quantum yields (ΦΔ = 0.01–0.06) were strongly dependent on meso-phenyl electronic effects, with BITP displaying the highest ΦΔ as a result of the heavy-atom effect. Cellular studies revealed negligible dark cytotoxicity for all derivatives and pronounced light-induced cytotoxicity for BITP and BMTP. Confocal co-localization experiments confirmed preferential mitochondrial accumulation, as evidenced by strong overlap with MitoTracker Red signals. Collectively, these results demonstrate that meso-phenyl electronic tuning, combined with a fixed cationic and water-soluble BODIPY scaffold, provides an effective strategy for balancing fluorescence imaging and PDT activity, offering design guidelines for mitochondria-targeted theranostic photosensitizers.</p>","PeriodicalId":54252,"journal":{"name":"Bulletin of the Korean Chemical Society","volume":"47 3","pages":"342-354"},"PeriodicalIF":2.2,"publicationDate":"2026-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147563712","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Revisiting amyloid aggregation across diseases: Mechanistic insights driven by histidine tautomerism 重新审视淀粉样蛋白在疾病中的聚集：由组氨酸互变异构驱动的机制见解
IF 2.2 4区 化学
Bulletin of the Korean Chemical Society Pub Date : 2026-03-20 Epub Date: 2026-02-17 DOI: 10.1002/bkcs.70123
Abbas Salimi, Rakesh Parida, Farah Rafiq, Jin Yong Lee
{"title":"Revisiting amyloid aggregation across diseases: Mechanistic insights driven by histidine tautomerism","authors":"Abbas Salimi,&nbsp;Rakesh Parida,&nbsp;Farah Rafiq,&nbsp;Jin Yong Lee","doi":"10.1002/bkcs.70123","DOIUrl":"https://doi.org/10.1002/bkcs.70123","url":null,"abstract":"<p>Protein misfolding and aggregation are critical in amyloidogenic diseases such as Alzheimer's disease, diabetes, and prion disorders. While aggregation has been widely studied in terms of extrinsic factors, the influence of intrinsic molecular features, particularly histidine tautomerism, remains poorly understood. In this mini-review, we summarize recent computational studies elucidating how histidine tautomeric states regulate the structural changes, aggregation propensity, and intermolecular interactions of major amyloidogenic proteins, including amyloid-β (Aβ40/42), Tau, amylin, prion protein, and profilin-1, as well as their disease-associated variants. We discuss tautomer-dependent effects on monomer conformations, early oligomerization, fibril formation, and cross-seeding behavior, and highlight the integration of molecular dynamics simulations and computational two-dimensional infrared spectroscopy for resolving tautomer-specific signatures. These findings emphasize histidine tautomerism as a critical but underestimated factor in amyloid aggregation mechanisms.</p>","PeriodicalId":54252,"journal":{"name":"Bulletin of the Korean Chemical Society","volume":"47 3","pages":"295-316"},"PeriodicalIF":2.2,"publicationDate":"2026-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147566262","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Cover Picture: Thermodynamic understanding of crystal nucleation and growth for halide perovskite films (BKCS 3/2026) by Da-Yeong Lee, Yu-Na Lee, Hui-Seon Kim 封面图：卤化物钙钛矿薄膜晶体成核和生长的热力学理解（BKCS 3/2026），作者：Da-Yeong Lee， Yu-Na Lee, hye - seon Kim
IF 2.2 4区 化学
Bulletin of the Korean Chemical Society Pub Date : 2026-03-20 DOI: 10.1002/bkcs.70149
{"title":"Cover Picture: Thermodynamic understanding of crystal nucleation and growth for halide perovskite films (BKCS 3/2026) by Da-Yeong Lee, Yu-Na Lee, Hui-Seon Kim","authors":"","doi":"10.1002/bkcs.70149","DOIUrl":"https://doi.org/10.1002/bkcs.70149","url":null,"abstract":"<p>The cover image illustrates crystal growth of poly-crystalline halide perovskite thin films, being composed of an inorganic framework with corner-sharing octahedral PbX<sub>6</sub><sup>4−</sup> cages and organic A<sup>+</sup> cations. The formation of seed clusters and sequential growth can be thermodynamically regulated by altering interfacial energy and supersaturation degree in perovskite precursor solution to govern total Gibbs free energy change. Details are in the article by Da-Yeong Lee, Yu-Na Lee, and Hui-Seon Kim.\u0000\u0000 <figure>\u0000 <div><picture>\u0000 <source></source></picture><p></p>\u0000 </div>\u0000 </figure></p>","PeriodicalId":54252,"journal":{"name":"Bulletin of the Korean Chemical Society","volume":"47 3","pages":""},"PeriodicalIF":2.2,"publicationDate":"2026-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/bkcs.70149","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147567423","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
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