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Raman quantitative analysis of methionine oxidation and its promotion effect on dissolution of phase-separated liquid droplets of Pbp1 蛋氨酸氧化及其对 Pbp1 相分离液滴溶解的促进作用的拉曼定量分析
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-10-04 DOI: 10.1016/j.cplett.2024.141671
Lisa Kageyama, Shinya Tahara, Kohei Yokosawa, Mana Kamijo, Shinji Kajimoto, Takakazu Nakabayashi
{"title":"Raman quantitative analysis of methionine oxidation and its promotion effect on dissolution of phase-separated liquid droplets of Pbp1","authors":"Lisa Kageyama,&nbsp;Shinya Tahara,&nbsp;Kohei Yokosawa,&nbsp;Mana Kamijo,&nbsp;Shinji Kajimoto,&nbsp;Takakazu Nakabayashi","doi":"10.1016/j.cplett.2024.141671","DOIUrl":"10.1016/j.cplett.2024.141671","url":null,"abstract":"<div><div>The Raman spectra of droplets of the low-complexity domain of an RNA-binding protein (Pbp1 LC) were measured to investigate the mechanism of the disappearance of Pbp1 LC droplets in oxidative environments. Raman quantification analysis indicated that the Pbp1 LC concentration in the droplets decreased with the addition of hydrogen peroxide. It was directly confirmed from the methionine band that the methionine residues were oxidized by hydrogen peroxide. We quantitatively evaluated the relationship between the degree of the methionine oxidation and the Pbp1 LC concentration in the droplets and showed that the droplet dissipation is induced by the methionine oxidation.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141671"},"PeriodicalIF":2.8,"publicationDate":"2024-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142433444","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Exploring novel Na4XS (X = Se, Te) materials for UV protection and photovoltaic efficiency: First-principles approach 探索新型 Na4XS（X = Se、Te）材料的紫外线防护和光伏效率：第一原理方法
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-10-03 DOI: 10.1016/j.cplett.2024.141670
Muhammad Salman Khan , Banat Gul , Abdelhay Salah Mohamed , Ghlamallah Benabdellah , Siti Maisarah Aziz , Hijaz Ahmad , Faheem Abbas
{"title":"Exploring novel Na4XS (X = Se, Te) materials for UV protection and photovoltaic efficiency: First-principles approach","authors":"Muhammad Salman Khan ,&nbsp;Banat Gul ,&nbsp;Abdelhay Salah Mohamed ,&nbsp;Ghlamallah Benabdellah ,&nbsp;Siti Maisarah Aziz ,&nbsp;Hijaz Ahmad ,&nbsp;Faheem Abbas","doi":"10.1016/j.cplett.2024.141670","DOIUrl":"10.1016/j.cplett.2024.141670","url":null,"abstract":"<div><div>Novel chalcogenide materials exhibit remarkable thermal stability along with regulating optoelectronic properties. The structural, optoelectronic, and transport properties of Na<sub>4</sub>XS (X = Se, Te) materials were investigated using the most advanced density function theory. The calculated cohesive and formation energies confirm the stable nature of the studied materials. The study of their band structure profile reveals that their materials have a direct band gap and exhibit characteristics of a semiconducting nature. The determined peaks in the materials’ computed reflectance spectra suggest that they have the potential to be UV-reflective materials. This could lead to their potential use in UV-shielding devices. The negative Seebeck coefficients of the studied materials specify that they possess an n-type conductivity nature. Based on their direct energy gap, stable structure, adjustable optoelectronic performance, and remarkable thermal nature, they have significant potential for a wide range of novel and advanced technological applications.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141670"},"PeriodicalIF":2.8,"publicationDate":"2024-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142417560","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Icelike water molecules with single hydrogen bond donor on the surface of nano anatase and rutile particles by IR spectroscopy 利用红外光谱分析纳米锐钛矿和金红石颗粒表面具有单氢键供体的冰岛水分子
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-10-02 DOI: 10.1016/j.cplett.2024.141666
Tanveer Khan , Ming-xing Han , Xiao-wen Kong , Dan Qu , Jia-lin Bai , Zhi-qiang Wang , Rui-ting Zhang , Lin Ma , Zefeng Ren , Ke Lin
{"title":"Icelike water molecules with single hydrogen bond donor on the surface of nano anatase and rutile particles by IR spectroscopy","authors":"Tanveer Khan ,&nbsp;Ming-xing Han ,&nbsp;Xiao-wen Kong ,&nbsp;Dan Qu ,&nbsp;Jia-lin Bai ,&nbsp;Zhi-qiang Wang ,&nbsp;Rui-ting Zhang ,&nbsp;Lin Ma ,&nbsp;Zefeng Ren ,&nbsp;Ke Lin","doi":"10.1016/j.cplett.2024.141666","DOIUrl":"10.1016/j.cplett.2024.141666","url":null,"abstract":"<div><div>The hydration behavior of TiO<sub>2</sub> nanoparticles was studied by molecular dynamics simulations and a novel IR ratio spectroscopy method. It was found that the hydration water at the titanium dioxide interface contains molecules with a large number of single hydrogen bond donors, and approximately five water layers were confined within the nano-grooves of the nanoparticles. The confinement effect was observed to enhance the strength of the hydrogen bonds and to slow down the movement of the water molecules around the surface of the nanoparticles.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141666"},"PeriodicalIF":2.8,"publicationDate":"2024-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142417571","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
A hydration model of actinide complexes by exploring their multiple minima hypersurface: The case of uranyl cation 通过探索锕系元素复合物的多极小超表面，建立锕系元素复合物的水合模型：铀阳离子的情况
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-09-30 DOI: 10.1016/j.cplett.2024.141667
Alberto Guerra-Barroso , Yoana Pérez-Badell , Ana L. Montero-Alejo , Maria E. Montero-Cabrera , Luis A. Montero-Cabrera
{"title":"A hydration model of actinide complexes by exploring their multiple minima hypersurface: The case of uranyl cation","authors":"Alberto Guerra-Barroso ,&nbsp;Yoana Pérez-Badell ,&nbsp;Ana L. Montero-Alejo ,&nbsp;Maria E. Montero-Cabrera ,&nbsp;Luis A. Montero-Cabrera","doi":"10.1016/j.cplett.2024.141667","DOIUrl":"10.1016/j.cplett.2024.141667","url":null,"abstract":"<div><div>The multiple minima hypersurface (MMH) approach is a reliable theoretical model for characterizing uranyl-water complexes in aqueous media. It provides insights into probable conformations, solubility, and reactivity through accurate exploration of the local energy landscape via quantum calculations. The approach predicts equilibria and populations of local minima, identifying pre-reactive sites and hydrolyzed ligands. By applying MMH to a wider range of molecular species, a robust theoretical framework is established for understanding the complex chemistry of environmental and nuclear materials. The approach here aims to predict the behavior of weathered uranium mining waste and enhance the study of actinide compounds.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141667"},"PeriodicalIF":2.8,"publicationDate":"2024-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142417639","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Detection of nanopores with the scanning ion conductance microscopy: A simulation study 利用扫描离子电导显微镜检测纳米孔：模拟研究
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-09-30 DOI: 10.1016/j.cplett.2024.141668
Yinghua Qiu , Long Ma , Zhe Liu , Hongwen Zhang , Bowen Ai , Xinman Tu
{"title":"Detection of nanopores with the scanning ion conductance microscopy: A simulation study","authors":"Yinghua Qiu ,&nbsp;Long Ma ,&nbsp;Zhe Liu ,&nbsp;Hongwen Zhang ,&nbsp;Bowen Ai ,&nbsp;Xinman Tu","doi":"10.1016/j.cplett.2024.141668","DOIUrl":"10.1016/j.cplett.2024.141668","url":null,"abstract":"<div><div>During the dielectric breakdown process of thin solid-state nanopores, the application of high voltages may cause the formation of multi-nanopores on one chip, which number and sizes are important for their applications. Here, simulations were conducted to mimic the investigation of <em>in situ</em> nanopore detection with scanning ion conductance microscopy (SICM). Results show that SICM can provide accurate nanopore location and relative pore size. Detection resolution is influenced by the dimensions of the applied probe and separation between the probe and membranes, which can be enhanced under large voltages or a concentration gradient.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141668"},"PeriodicalIF":2.8,"publicationDate":"2024-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142417570","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Design of cross-linked hard carbon with high initial coulombic efficiency for sodium-ion batteries anode 为钠离子电池阳极设计具有高初始库仑效率的交联硬碳
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-09-28 DOI: 10.1016/j.cplett.2024.141651
Xue Li , Yating Zhang , Keke Li , Yanping Hu , Youyu Zhu , Yicheng Wang , Yuan Liu
{"title":"Design of cross-linked hard carbon with high initial coulombic efficiency for sodium-ion batteries anode","authors":"Xue Li ,&nbsp;Yating Zhang ,&nbsp;Keke Li ,&nbsp;Yanping Hu ,&nbsp;Youyu Zhu ,&nbsp;Yicheng Wang ,&nbsp;Yuan Liu","doi":"10.1016/j.cplett.2024.141651","DOIUrl":"10.1016/j.cplett.2024.141651","url":null,"abstract":"<div><div>Cross-linked hard carbon materials (SFC<sub>z</sub>GLC<sub>1</sub>) were prepared from Shenfu bituminous coal (SFC) and glucose (GLC) via a one-step carbonization method. The relationship between the microstructure and Na<sup>+</sup> storage behavior was explored. The initial coulombic efficiency (ICE) was related to surface defects. Owing to abundant porous structure and low defects, SFC<sub>3</sub>GLC<sub>1</sub> delivered the highest reversible capacity of 413.1 mAh/g at 0.02 A/g with ICE ∼84 % and excellent cycling stability (89.4 % capacity retention over 200 cycles). This work provides a facile route to develop high-performance, low-cost carbon-based anodes for next-generation sodium-ion batteries (SIBs).</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141651"},"PeriodicalIF":2.8,"publicationDate":"2024-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142417576","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Low-lying Ω electronic states of BiF: Perturbative versus variational approaches of spin–orbit coupling BiF 的低洼 Ω 电子态：自旋轨道耦合的惯性与变分方法
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-09-27 DOI: 10.1016/j.cplett.2024.141660
Hao Du, Kai Wang, Wenli Zou
{"title":"Low-lying Ω electronic states of BiF: Perturbative versus variational approaches of spin–orbit coupling","authors":"Hao Du,&nbsp;Kai Wang,&nbsp;Wenli Zou","doi":"10.1016/j.cplett.2024.141660","DOIUrl":"10.1016/j.cplett.2024.141660","url":null,"abstract":"<div><div>The low-lying <span><math><mi>Ω</mi></math></span> states of bismuth monofluoride (BiF) below 50000 cm<sup>−1</sup> have been theoretically studied using the multi-reference configuration interaction and the equation-of-motion coupled-cluster methods, where the spin–orbit coupling (SOC) effects are respectively considered perturbatively or variationally. Since the perturbative treatment of SOC is not a good approximation for the heavy atom Bi, the latter method exhibits higher accuracy and better agreements with the experimental spectroscopic constants. Our results show that the second <span><math><mrow><msup><mrow></mrow><mrow><mn>3</mn></mrow></msup><mi>Π</mi></mrow></math></span> state of BiF is due to the occupation on the Rydberg 7<span><math><mi>s</mi></math></span>-shell of Bi, which gives rise to the so-called “triplet <span><math><mi>C</mi></math></span>” state and its sub-states reported in the early literatures. With the help of our theoretical results, some experimentally assigned spectral bands with considerable confusion have also been clarified and reassigned.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141660"},"PeriodicalIF":2.8,"publicationDate":"2024-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142417566","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
The influence of intramolecular isotope effects on the reaction mechanisms of Ca+ + HD 分子内同位素效应对 Ca+ + HD 反应机制的影响
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-09-26 DOI: 10.1016/j.cplett.2024.141665
Di He , Wentao Li , Meishan Wang
{"title":"The influence of intramolecular isotope effects on the reaction mechanisms of Ca+ + HD","authors":"Di He ,&nbsp;Wentao Li ,&nbsp;Meishan Wang","doi":"10.1016/j.cplett.2024.141665","DOIUrl":"10.1016/j.cplett.2024.141665","url":null,"abstract":"<div><div>The state-to-state quantum dynamics of the Ca<sup>+</sup> + HD reaction is investigated at collision energies ranging from 2.0 to 4.0 eV based on a non-adiabatic potential energy surface. The integral cross sections are calculated and compared with previous experimental results. The integral cross section of CaH<sup>+</sup> is significantly larger than that of CaD<sup>+</sup>. Additionally, the differential cross sections for CaH<sup>+</sup> and CaD<sup>+</sup> exhibit distinct trends. Rovibrationally state resolved differential cross sections reveal that the reaction for CaH<sup>+</sup> is dominated by the ‘knockout’ mechanism, while the reaction for CaD<sup>+</sup> is primarily governed by the stripping mechanism.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141665"},"PeriodicalIF":2.8,"publicationDate":"2024-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142357209","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Electronic structure of ultrathin single-walled platinum nanotubes 超薄单壁铂纳米管的电子结构
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-09-26 DOI: 10.1016/j.cplett.2024.141664
Valeriy B. Merinov , Pavel A. Kulyamin , Pavel N. D’yachkov
{"title":"Electronic structure of ultrathin single-walled platinum nanotubes","authors":"Valeriy B. Merinov ,&nbsp;Pavel A. Kulyamin ,&nbsp;Pavel N. D’yachkov","doi":"10.1016/j.cplett.2024.141664","DOIUrl":"10.1016/j.cplett.2024.141664","url":null,"abstract":"<div><div>Using Density Functional Theory based on the plane wave method and linearized augmented cylindrical wave method, and taking into account the spin–orbit interaction, the structural, electronic and spin properties of ultrathin single-walled nanotubes consisting of six platinum rows are obtained. The nanotubes are found to possess metallic electronic mobility, including the nonchiral Pt(6,0) with the largest number (15<em>G<sub>0</sub></em>) of ballistic channels. Analysis of the density of electronic states at Fermi level revealed that the chiral Pt(5,1) has a difference in concentration of mobile electrons with opposite spins of 1.42 times, and up to 3–4 times under a weak torsional strain.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141664"},"PeriodicalIF":2.8,"publicationDate":"2024-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142357116","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Development of a robust Machine learning model for Ames test outcome prediction 为艾姆斯试验结果预测开发稳健的机器学习模型
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-09-26 DOI: 10.1016/j.cplett.2024.141663
Gori Sankar Borah , Selvaraman Nagamani
{"title":"Development of a robust Machine learning model for Ames test outcome prediction","authors":"Gori Sankar Borah ,&nbsp;Selvaraman Nagamani","doi":"10.1016/j.cplett.2024.141663","DOIUrl":"10.1016/j.cplett.2024.141663","url":null,"abstract":"<div><div>The mutagenicity is an essential parameter for evaluating the safety of pharmaceuticals, chemicals, consumer products, environmentally related compounds and the Ames assay is a significant test for predicting the mutagenicity of chemical compounds. In the data-driven era, developing robust models for efficient mutagenicity prediction before synthesizing and testing <em>in vitro</em> has gained increasing attention. In this study, a machine learning model that could predict Ames mutagenicity based on 2D molecular descriptors was developed. A multistep filtering process that adequately helps in identifying significant descriptors was adopted in this study. Three different sets of descriptors, namely, RDKit, Mordred and CDK were used to train three machine learning algorithms<em>, viz.,</em> random forest, xgboost and catboost. The datasets were collected from different resources to develop a robust machine learning model. The robustness of this model was further validated by comparing different available ML and DL models for Ames genotoxicity. Specifically, 12 models, including our xgboost model, were used to validate an external dataset, and our model exhibited excellent performance, with an impressive AUC of 0.97. The codes to predict the genotoxicity of a molecule is available at <span><span><u>https://github.com/Naga270588/Genotoxicity</u></span><svg><path></path></svg></span>.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141663"},"PeriodicalIF":2.8,"publicationDate":"2024-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142357207","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
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