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Mechanisms of interstellar synthesis of glycine, alanine, and serine from aminonitriles, OH, and H2O 从氨基腈、OH 和 H2O 星际合成甘氨酸、丙氨酸和丝氨酸的机制
IF 1.7 4区 化学 Pub Date : 2024-05-04 DOI: 10.1002/bkcs.12844
Joong Chul Choe

A new potential energy surface for forming glycine in the gas phase, starting from association of aminoacetonitrile (NH2CH2CN) with OH followed by subsequent hydrolysis, was determined using CBS-QB3 calculation. The overall activation energy was 90 kJ mol−1 or 0 without or with catalytic H2O, respectively. Alanine or serine was formed from 2-aminopropionitrile (CH3CH(NH2)CN) or 2-amino-3-hydrxypropionitrile (HOCH2CH(NH2)CN) instead of aminoacetonitrile with the overall activation energies of 89 or 49 kJ mol−1, respectively. When an additional H2O was involved in each reaction as a catalyst, barrierless reaction pathways were obtained. These results suggest that it is possible for investigated reactions to occur in interstellar ices along the proposed pathways, taking kinetic aspects into account.

通过 CBS-QB3 计算,确定了在气相中形成甘氨酸的新势能面,该势能面由氨基乙腈(NH2CH2CN)与 OH 结合开始,随后发生水解。在无 H2O 催化或有 H2O 催化的情况下,总活化能分别为 90 kJ mol-1 或 0。由 2-氨基丙腈(CH3CH(NH2)CN)或 2-氨基-3-羟基丙腈(HOCH2CH(NH2)CN)代替氨基乙腈生成丙氨酸或丝氨酸的总活化能分别为 89 kJ mol-1 或 49 kJ mol-1。如果在每个反应中再加入一个 H2O 作为催化剂,则可获得无障碍反应途径。这些结果表明,考虑到动力学方面的因素,所研究的反应有可能沿着所提出的途径在星际冰中发生。
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引用次数: 0
Organometallic ruthenium complexes derived from anthracene and pyrene chromophores: Synthesis and photophysical properties 源自蒽和芘发色团的有机金属钌配合物:合成与光物理性质
IF 1.7 4区 化学 Pub Date : 2024-05-02 DOI: 10.1002/bkcs.12841
Gajendra Gupta, Yena Choe, Suhyun Kim, Junseong Lee, Jiwon Bang, Chang Yeon Lee

Two new monopyridyl-based Anthracene and Pyrene ligands were synthesized and employed to design Ruthenium-coordinated organometallic complexes, RuAnthra and RuPyrene, respectively. The ligands and their metal complexes were fully characterized by different analytical techniques, including multinuclear 1D- and 2D-NMR, electrospray ionization-mass spectrometry, UV–Vis, fluorescence spectroscopy, and elemental analysis. Furthermore, their photophysical properties were studied in different solvents with increasing polarity using UV–Vis and fluorescence spectroscopy, showing less or no significant solvolysis effect. The average emission lifetimes of the complexes were further determined using time-resolved emission spectroscopy. Additionally, the ligands and their metal complexes showed excellent ability to generate singlet oxygen and can be useful for several important potential applications.

我们合成了两种新的单吡啶基蒽和芘配体,并利用它们分别设计了钌配位有机金属配合物 RuAnthra 和 RuPyrene。配体及其金属配合物通过不同的分析技术进行了全面表征,包括多核一维和二维核磁共振、电喷雾电离质谱、紫外可见光谱、荧光光谱和元素分析。此外,还利用紫外可见光谱和荧光光谱研究了它们在极性增大的不同溶剂中的光物理特性,结果表明溶解效应较小或不明显。利用时间分辨发射光谱进一步测定了这些配合物的平均发射寿命。此外,配体及其金属配合物显示出生成单线态氧的卓越能力,可用于多种重要的潜在应用。
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引用次数: 0
Gold nanoshells with varying morphologies through templated surfactant-assisted seed-growth method 通过模板表面活性剂辅助种子生长法获得形态各异的金纳米壳
IF 1.7 4区 化学 Pub Date : 2024-04-30 DOI: 10.1002/bkcs.12845
Sunghee Lee, Soyun Lee, Soojin Hwang, So-Jung Park

Plasmonic nanoparticles exhibit dramatic changes in optical properties depending on their spatial organization. Therefore, the ability to precisely control their assembly structure is important for both fundamental understanding and practical applications. In this personal account, we describe a templated surfactant-assisted seed-growth method to synthesize core–shell-type gold nanoparticle assemblies with controllable surface morphologies and optical properties. This approach provides a simple procedure for simultaneous growth and assembly of metal nanoparticles on polymer templates, producing well-defined nanostructures such as spiky nanoshells and raspberry-like metamolecules with useful and interesting optical properties, such as strong and uniform surface-enhanced Raman scattering and metamaterial properties. We discuss the factors that control the morphology and collective properties, describe the design rules acquired from the system, and suggest future directions of this research area.

质子纳米粒子的光学特性会因空间组织的不同而发生巨大变化。因此,精确控制其组装结构的能力对于基础理解和实际应用都非常重要。在本文中,我们介绍了一种模板表面活性剂辅助种子生长法,用于合成具有可控表面形态和光学特性的核壳型金纳米粒子组装体。这种方法提供了一种在聚合物模板上同时生长和组装金属纳米粒子的简单程序,可产生定义明确的纳米结构,如尖刺状纳米壳和树莓状元分子,并具有有用而有趣的光学特性,如强而均匀的表面增强拉曼散射和超材料特性。我们讨论了控制形态和集合特性的因素,描述了从该系统中获得的设计规则,并提出了该研究领域的未来发展方向。
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引用次数: 0
Computational basis of TEAD-3 protein noncovalent inhibition: 3D-QSAR modeling and molecular dynamics simulation TEAD-3 蛋白非共价抑制的计算基础:3D-QSAR 建模和分子动力学模拟
IF 1.7 4区 化学 Pub Date : 2024-04-17 DOI: 10.1002/bkcs.12843
Bita Kaviani, Marzieh Ghani Dehkordi, Hamed Haghshenas

The tumor-suppressing phosphorylation cascade is primarily regulated by transcriptional enhanced associate domain (TEAD) transcription factors, and the overexpression of these factors is associated with tumorigenesis and cancer progression. The central pocket of TEAD protein can be targeted by noncovalent inhibitors, and therefore, investigating the interaction patterns for TEAD and its available inhibitors seems essential. In this regard, molecular dynamics simulations were conducted to identify the most potent TEAD3 noncovalent inhibitors and to study TEAD3–inhibitor interaction patterns. We developed a 3D-quantitative structure–activity relationship model to investigate the structure–activity correlation for the available TEAD3 inhibitors. Our results indicated the role of Tyr230, Val317, Thr333, Met367, Cys368, Met371, Phe394, Ile396, Gln398, and Phe416 residues in TEAD3–inhibitor interactions. Dihydropyrazolo pyrimidines and compound 2 were identified as the most potent TEAD3 noncovalent inhibitors. The Comparative Molecular Field Analysis model analysis identified the hydrophobic-favored regions around the pyrazolo[1,5-a]pyrimidin-7(4H)-one ring and the unfavored steric regions around cyclohexane and phenyl groups of dihydropyrazolo pyrimidines.

抑制肿瘤的磷酸化级联主要由转录增强关联域(TEAD)转录因子调控,这些因子的过度表达与肿瘤发生和癌症进展有关。TEAD 蛋白质的中心口袋可被非共价抑制剂靶向,因此研究 TEAD 与其可用抑制剂的相互作用模式似乎很有必要。为此,我们进行了分子动力学模拟,以确定最有效的 TEAD3 非共价抑制剂,并研究 TEAD3 与抑制剂的相互作用模式。我们建立了一个三维定量结构-活性关系模型来研究现有 TEAD3 抑制剂的结构-活性相关性。我们的研究结果表明,Tyr230、Val317、Thr333、Met367、Cys368、Met371、Phe394、Ile396、Gln398和Phe416残基在TEAD3-抑制剂相互作用中发挥作用。二氢吡唑嘧啶和化合物 2 被鉴定为最有效的 TEAD3 非共价抑制剂。比较分子场分析模型分析确定了吡唑并[1,5-a]嘧啶-7(4H)-酮环周围的疏水性有利区域和二氢吡唑并嘧啶环己烷基团和苯基基团周围的立体性不利区域。
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引用次数: 0
Cover Picture: Metal-Organic Frameworks as a Fluorescent Probe for Detection of Pathogenic Biomarkers in Human Urine (BKCS 4/2024) Seyeon Jeong, Hoi Ri Moon 封面图片:金属有机框架作为荧光探针检测人类尿液中的致病性生物标记物(BKCS 4/2024 Seyeon Jeong, Hoi Ri Moon
IF 1.7 4区 化学 Pub Date : 2024-04-15 DOI: 10.1002/bkcs.12732

The cover picture illustrates metal-organic frameworks (MOFs) being used as fluorescent probes to detect biomarkers in human urine. MOF-based fluorescent probes facilitate the diagnosis of diseases, including pheochromocytoma, toluene exposure, vitamin deficiencies, gout, hyperuricemia, cancers, various body disorders, and teratogenic effects, with low detection limits. Unlike conventional disease diagnosis methods such as biopsies or blood collection, detecting pathogenic biomarkers in human urine is non-invasive and carries less risk. More details are available in the article by Seyeon Jeong and Hoi Ri Moon.

封面图片展示了金属有机框架(MOF)作为荧光探针用于检测人体尿液中的生物标记物。基于 MOF 的荧光探针有助于诊断疾病,包括嗜铬细胞瘤、甲苯暴露、维生素缺乏症、痛风、高尿酸血症、癌症、各种身体疾病和致畸效应,而且检测限低。与活检或采血等传统疾病诊断方法不同,检测人体尿液中的致病生物标记物是一种非侵入性的方法,风险较小。更多详情,请参阅 Seyeon Jeong 和 Hoi Ri Moon 的文章。
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引用次数: 0
Atomically precise metal nanoclusters for energy conversion 用于能量转换的原子级精密金属纳米团簇
IF 1.7 4区 化学 Pub Date : 2024-04-06 DOI: 10.1002/bkcs.12842
Hoeun Seong, Dongil Lee

Atomically precise metal nanoclusters (NCs) have emerged as a new frontier in electrocatalysis, enabling the study of electrocatalytic reactions on well-defined stable surfaces and rational electrocatalyst design based on atomic-level tailoring. In this review, we focus on the recent applications of these NCs to energy conversion reactions, including those involved in water splitting (hydrogen and oxygen evolution reactions), fuel cell operation (oxygen reduction and hydrogen oxidation reactions), and electrochemical CO2 reduction. Emblematic examples are used to highlight the roles of different NC parts, for example, core metal and surrounding ligands, and the significance of the electrode substrate. Finally, we discuss the perspectives of the future development and implementation of NC-based energy conversion systems.

原子级精密金属纳米团簇(NCs)已成为电催化领域的一个新前沿,使人们能够在定义明确的稳定表面上研究电催化反应,并在原子级定制的基础上进行合理的电催化剂设计。在这篇综述中,我们将重点介绍这些 NCs 最近在能量转换反应中的应用,包括那些涉及水分离(氢和氧进化反应)、燃料电池运行(氧还原和氢氧化反应)以及二氧化碳电化学还原的反应。我们用一些具有象征意义的例子来强调不同 NC 部件(如核心金属和周围配体)的作用,以及电极基底的重要性。最后,我们讨论了基于数控技术的能源转换系统的未来发展和实施前景。
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引用次数: 0
Spectroelectrochemical determination of the conduction band level of mesoporous titanium dioxide semiconductor in diverse reaction media 在不同反应介质中测定介孔二氧化钛半导体导带电平的光谱电化学方法
IF 1.7 4区 化学 Pub Date : 2024-04-04 DOI: 10.1002/bkcs.12839
Sunghan Choi, Chongoh Kim, Daehan Lee, Seungmin Jeon, Ho-Jin Son

The conduction band edge (ECB) energy levels of a mesoporous TiO2 film were investigated in aprotic dimethylformamide (DMF) and aqueous media to explore the influence of various proton additives and electron donors. Spectroelectrolysis (SE) technique was employed to measure the ECB in non-aqueous solvents, revealing a significantly negative ECB in dry non-aqueous solvents compared to values obtained in aqueous solvents. In non-aqueous DMF, the ECB of TiO2 was found to be highly dependent on the proton-donating additive due to the establishment of a proton adsorption–desorption equilibrium, reaching –(1.42–1.94) V versus SCE. The introduction of a well-known electron donor, 1,3-dimethyl-2-phenyl-1,3-dihydrobenzimidazole (BIH) led to a slight positive shift in the TiO2 ECB, indicating that the electron donor contributes to the to the CB energetics of the mesoporous TiO2 films. Under aqueous conditions and in the presence of various electron donors (TEA, TEOA, ascorbic acid, EDTA•2Na, and sodium ascorbate), the proton-donating/accepting capacity of the additive significantly influenced the pH of the aqueous solvent, causing changes in the TiO2 ECB across the electrolyte solution. This study emphasizes the crucial role of proton additives and electron donors in influencing the CB energetics of mesoporous TiO2 electrodes and aims to determine the extent to which the ECB of TiO2 can shift as a result of the adsorption and intercalation of protons on its surface. The findings obtained herein contribute to the understanding of the energy efficiency of TiO2-mediated photocatalytic systems in various solvent environments.

研究了介孔二氧化钛薄膜在无相二甲基甲酰胺(DMF)和水介质中的导带边缘能级,以探讨各种质子添加剂和电子供体的影响。采用光谱电解(SE)技术测量了非水溶剂中的ECB,结果表明,与在水溶剂中获得的数值相比,在干燥的非水溶剂中的ECB明显为负值。在非水 DMF 中,由于质子吸附-解吸平衡的建立,TiO2 的 ECB 高度依赖于质子捐赠添加剂,与 SCE 相比达到-(1.42-1.94) V。引入一种著名的电子供体--1,3-二甲基-2-苯基-1,3-二氢苯并咪唑(BIH)后,TiO2 ECB 发生了轻微的正向移动,这表明电子供体对介孔 TiO2 薄膜的 CB 能量学做出了贡献。在水溶液条件下和各种电子供体(三乙醇胺、三乙醇胺、抗坏血酸、乙二胺四乙酸-2Na 和抗坏血酸钠)存在时,添加剂的质子供体/受体能力会显著影响水溶液的 pH 值,从而引起整个电解质溶液中 TiO2 ECB 的变化。本研究强调了质子添加剂和电子供体在影响介孔二氧化钛电极 CB 能量学方面的关键作用,旨在确定二氧化钛的 ECB 因其表面吸附和插层质子而发生变化的程度。本文的研究结果有助于了解各种溶剂环境下二氧化钛介导的光催化系统的能量效率。
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引用次数: 0
Biomolecular phase separation through theoretical and computational microscope 通过理论和计算显微镜实现生物分子相分离
IF 1.7 4区 化学 Pub Date : 2024-04-02 DOI: 10.1002/bkcs.12840
Rajeev Kumar, Da-Hyun Koo, Yu-Gon Eom, Jeong-Mo Choi

Biomolecular phase separation is a vital mechanism for orchestrating biomolecules within living cells. This crucial role has spurred an intense pursuit to comprehend the molecular underpinnings governing and regulating these processes. Computational methodologies offer a unique perspective, augmenting experimental techniques by providing detailed information that cannot be obtained otherwise. In this review, we briefly overview the theoretical and computational approaches to investigate biomolecular phase separation. As a short primer, we explain the factors driving and affecting phase separation of biomolecules, and then we delve into analytical and simulation methods used to study phase separation. We explain how analytical methods like the Flory–Huggins theory, random phase approximation, and graph-based methods have been used to study phase behaviors of various proteins. We also discuss principles and applications of all-atom simulations, coarse-grained simulations, and field-theoretical approaches. Additionally, we explore the recent advances in machine learning approach to predict phase separation of biomolecules.

生物分子相分离是协调活细胞内生物分子的重要机制。这一关键作用激发了人们对控制和调节这些过程的分子基础的强烈追求。计算方法提供了一个独特的视角,通过提供其他方法无法获得的详细信息来增强实验技术。在本综述中,我们将简要概述研究生物分子相分离的理论和计算方法。作为一个简短的入门,我们将解释驱动和影响生物分子相分离的因素,然后深入探讨用于研究相分离的分析和模拟方法。我们将解释如何使用 Flory-Huggins 理论、随机相近似和基于图的方法等分析方法来研究各种蛋白质的相行为。我们还讨论了全原子模拟、粗粒度模拟和场理论方法的原理和应用。此外,我们还探讨了预测生物大分子相分离的机器学习方法的最新进展。
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引用次数: 0
Cover Picture: Transition Metal Dichalcogenide Quantum Dots: Synthesis, Properties, and Applications for Electrochemistry, Energy Storage, and Solar Cells (BKCS 3/2024) Hoon Ju Lee, Weiguang Yang, Hyeon Suk Shin 封面图片:过渡金属二卤化物量子点:合成、性质以及在电化学、能量存储和太阳能电池中的应用》(BKCS 3/2024) Hoon Ju Lee, Weiguang Yang, Hyeon Suk Shin
IF 1.7 4区 化学 Pub Date : 2024-03-22 DOI: 10.1002/bkcs.12729

Transition metal dichalcogenide quantum dots (TMDs QDs) have garnered significant attention for a variety of applications due to their unique electronic structures and exceptional photonic and catalytic characteristics. This paper provides a succinct overview of various synthesis methods, properties, applications, and current bottlenecks of TMDs QDs. More details are available in the article by Lee et al. More details are available in the article Hoon Ju Lee, Weiguang Yang, Hyeon Suk Shin

过渡金属二掺杂量子点(TMDs QDs)因其独特的电子结构和优异的光子和催化特性,在各种应用领域备受关注。本文简明扼要地概述了 TMDs QDs 的各种合成方法、特性、应用和目前的瓶颈。更多详情,请参阅 Lee 等人的文章 Hoon Ju Lee, Weiguang Yang, Hyeon Suk Shin。
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引用次数: 0
Systematic derivatives of 1-(dicyanomethylene)indan and their photophysical properties as potential viscosity sensors 1-(二氰基亚甲基)茚的系统衍生物及其作为潜在粘度传感器的光物理性质
IF 1.7 4区 化学 Pub Date : 2024-03-20 DOI: 10.1002/bkcs.12838
Tae-Ho Roh, Min-Sung Ko, Pradeep P. Desale, Dong-Gyu Cho

This study focuses on derivatizing 1-(dicyanomethylene)indan as a viscosity sensor. The indan was extended with various functionalized naphthaldehydes under a push–pull design strategy. Among synthesized derivatives, salt-capped derivatives exhibited an excellent linearity between fluorescent intensity and viscosity (R2 = 0.99), and further investigation underscores the reversible nature of fluorescence intensity changes at two temperatures as an important trait of viscosity sensors.

本研究的重点是将 1-(二氰亚甲基)茚衍生为粘度传感器。在推拉式设计策略下,茚满与各种官能化萘醛进行了延伸。在合成的衍生物中,盐帽衍生物的荧光强度与粘度之间具有极好的线性关系(R2 = 0.99),进一步的研究强调了荧光强度在两个温度下变化的可逆性是粘度传感器的一个重要特征。
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引用次数: 0
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Bulletin of the Korean Chemical Society
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