Pub Date : 2025-02-01DOI: 10.1016/j.cplett.2024.141795
Bun Chan
Small lithium clusters are computed by high-level quantum chemistry. The resulting geometry, cohesive energy (CE), ionization energy (IE), and electron affinity (EA) are termed the LiTC set (Lin, n = 1–30). Assessment with LiTC shows B2PLYP-D3BJ and PBE-D3BJ to be reliable for geometry optimization, while a calibrated B2PLYP-D3BJ is suitable for CE, IE, and EA. While the trends for IE and EA are disorderly, the one for CE is quite smooth, and fits well to CE(n) = 158 (1 − n–0.46) (kJ/mol). It suggests a cluster of ∼10,000 atoms (radius ∼ 20 nm) would yield an essentially converged CE.
{"title":"High-quality reference quantities for the LiTC set of small Li clusters","authors":"Bun Chan","doi":"10.1016/j.cplett.2024.141795","DOIUrl":"10.1016/j.cplett.2024.141795","url":null,"abstract":"<div><div>Small lithium clusters are computed by high-level quantum chemistry. The resulting geometry, cohesive energy (CE), ionization energy (IE), and electron affinity (EA) are termed the LiTC set (Li<em><sub>n</sub></em>, <em>n</em> = 1–30). Assessment with LiTC shows B2PLYP-D3BJ and PBE-D3BJ to be reliable for geometry optimization, while a calibrated B2PLYP-D3BJ is suitable for CE, IE, and EA. While the trends for IE and EA are disorderly, the one for CE is quite smooth, and fits well to CE(<em>n</em>) = 158 (1 − <em>n</em><sup>–0.4</sup><sup>6</sup>) (kJ/mol). It suggests a cluster of ∼10,000 atoms (radius ∼ 20 nm) would yield an essentially converged CE.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"860 ","pages":"Article 141795"},"PeriodicalIF":2.8,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143162839","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}
Pub Date : 2025-02-01DOI: 10.1016/j.cplett.2025.141929
Rong Chen, Guang Yuan Ren, Bin Huang, Zhi Bin Zhang
The CO catalytic oxide reaction is a critical reaction in environmental science. Herein, the mechanism of CO oxidation on Fe@silicene was investigated by first-principles calculations. The negatively charged Fe atom in Fe@silicene can adsorb O2 molecules firstly, influencing subsequent CO adsorption. Reaction energy diagrams for CO oxidation were then constructed by AM and CMM mechanisms. Based on electron charge and kinetic energy analyses, the mechanism of CO oxidation is determined by the adsorption energies of O2 and CO, as well as the electronic structures of Fe@silicene. Further discussion shows both mechanisms contribute to the overall reactivity.
{"title":"Catalytic CO oxidation reaction over Fe anchored Silicene: Mechanism and key factors","authors":"Rong Chen, Guang Yuan Ren, Bin Huang, Zhi Bin Zhang","doi":"10.1016/j.cplett.2025.141929","DOIUrl":"10.1016/j.cplett.2025.141929","url":null,"abstract":"<div><div>The CO catalytic oxide reaction is a critical reaction in environmental science. Herein, the mechanism of CO oxidation on Fe@silicene was investigated by first-principles calculations. The negatively charged Fe atom in Fe@silicene can adsorb O<sub>2</sub> molecules firstly, influencing subsequent CO adsorption. Reaction energy diagrams for CO oxidation were then constructed by AM and CMM mechanisms. Based on electron charge and kinetic energy analyses, the mechanism of CO oxidation is determined by the adsorption energies of O<sub>2</sub> and CO, as well as the electronic structures of Fe@silicene. Further discussion shows both mechanisms contribute to the overall reactivity.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"864 ","pages":"Article 141929"},"PeriodicalIF":2.8,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143095073","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}
Pub Date : 2025-02-01DOI: 10.1016/j.cplett.2024.141814
Sheng-Jie Lu , Guo-Jin Cao , Zhao-Ou Gao , Zhong-Xin Sun
This study delves into the exploration of the geometrical and electronic characteristics of the Au2C20− anion and its neutral counterpart using DFT and ab initio calculations. We found that the lowest-energy isomers of Au2C20− anion and Au2C20 neutral exhibit striking differences in their planar cyclic structures. Notably, an in-depth analysis of electron localization and adaptive natural density partitioning provides the presence of both σ and π double aromaticity, along with significant electron delocalization. Furthermore, The C − C bonds exhibit a more pronounced covalent character compared to the Au − C bonds, thereby contributing to the superhalogen properties of Au2C20− anion.
{"title":"Structural and electronic insights into Au2C20− cluster: A superhalogen with dual aromaticity","authors":"Sheng-Jie Lu , Guo-Jin Cao , Zhao-Ou Gao , Zhong-Xin Sun","doi":"10.1016/j.cplett.2024.141814","DOIUrl":"10.1016/j.cplett.2024.141814","url":null,"abstract":"<div><div>This study delves into the exploration of the geometrical and electronic characteristics of the Au<sub>2</sub>C<sub>20</sub><sup>−</sup> anion and its neutral counterpart using DFT and ab initio calculations. We found that the lowest-energy isomers of Au<sub>2</sub>C<sub>20</sub><sup>−</sup> anion and Au<sub>2</sub>C<sub>20</sub> neutral exhibit striking differences in their planar cyclic structures. Notably, an in-depth analysis of electron localization and adaptive natural density partitioning provides the presence of both σ and π double aromaticity, along with significant electron delocalization. Furthermore, The C − C bonds exhibit a more pronounced covalent character compared to the Au − C bonds, thereby contributing to the superhalogen properties of Au<sub>2</sub>C<sub>20</sub><sup>−</sup> anion.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"860 ","pages":"Article 141814"},"PeriodicalIF":2.8,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143162137","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}
Pub Date : 2025-02-01DOI: 10.1016/j.cplett.2024.141813
Yury Minenkov
The Uniconf program aimed at conformational search/sampling in molecular clusters and isolated molecules with rotatable bonds has been developed. Unlike the other approaches, the spatial structural diversity of generated conformations is prioritized over targeting a semiempirical method or a force field minimum energy structures. The code is tested in generating of the gas-phase conformers for transition metal complexes, biologically active oligopeptides, and sodium ion microsolvated clusters. In one third of cases, either more or equally stable conformers compared to the previously found ones were generated. Energetically more diverse structures than available in the literature were obtained for practically all compounds.
{"title":"Uniconf: An alternative conformer generator with broad applicability","authors":"Yury Minenkov","doi":"10.1016/j.cplett.2024.141813","DOIUrl":"10.1016/j.cplett.2024.141813","url":null,"abstract":"<div><div>The Uniconf program aimed at conformational search/sampling in molecular clusters and isolated molecules with rotatable bonds has been developed. Unlike the other approaches, the spatial structural diversity of generated conformations is prioritized over targeting a semiempirical method or a force field minimum energy structures. The code is tested in generating of the gas-phase conformers for transition metal complexes, biologically active oligopeptides, and sodium ion microsolvated clusters. In one third of cases, either more or equally stable conformers compared to the previously found ones were generated. Energetically more diverse structures than available in the literature were obtained for practically all compounds.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"860 ","pages":"Article 141813"},"PeriodicalIF":2.8,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143162138","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}
Pub Date : 2025-02-01DOI: 10.1016/j.cplett.2024.141817
Zhenxing Cao , Mengmeng Xu , Yanjun Chen , Yuyang Qin , Juan Xie , Changhai Liu , Huilong Dong
Currently, the microscopic insight into mercury (Hg) adsorption on 1T phase of the group 6 transition metal dichalcogenides (TMDs) is still missing. Herein, the combined computational and experimental investigations on adsorption of neutral Hg atom (Hg0) and HgCl2 molecule on different types of 2H- and 1T-TMDs are performed. The first-principles calculations reveal that Hg0 and HgCl2 exhibit highly similar adsorption tendency on the same TMD. Due to the appearance of structural deformation during adsorption, the adsorption strength of Hg0 and HgCl2 is higher on 1T phase than that on 2H phase of TMDs, which is supported by the experimental tests.
{"title":"Combined computational and experimental investigations on adsorption of mercury on transition metal dichalcogenides","authors":"Zhenxing Cao , Mengmeng Xu , Yanjun Chen , Yuyang Qin , Juan Xie , Changhai Liu , Huilong Dong","doi":"10.1016/j.cplett.2024.141817","DOIUrl":"10.1016/j.cplett.2024.141817","url":null,"abstract":"<div><div>Currently, the microscopic insight into mercury (Hg) adsorption on 1T phase of the group 6 transition metal dichalcogenides (TMDs) is still missing. Herein, the combined computational and experimental investigations on adsorption of neutral Hg atom (Hg<sup>0</sup>) and HgCl<sub>2</sub> molecule on different types of 2H- and 1T-TMDs are performed. The first-principles calculations reveal that Hg<sup>0</sup> and HgCl<sub>2</sub> exhibit highly similar adsorption tendency on the same TMD. Due to the appearance of structural deformation during adsorption, the adsorption strength of Hg<sup>0</sup> and HgCl<sub>2</sub> is higher on 1T phase than that on 2H phase of TMDs, which is supported by the experimental tests.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"860 ","pages":"Article 141817"},"PeriodicalIF":2.8,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143162196","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}
Pub Date : 2025-02-01DOI: 10.1016/j.cplett.2024.141805
Siyao Qiu , Aimin Yu , Chenghua Sun
Enzymes, as the result from natural evolution, have greatly inspired chemists to design high-performance catalysts for various reactions. For such design, theoretical calculations under the scheme of density functional theory have been extensively used, but the quality strongly depends on the chosen functional. Herein, we evaluated the reliability of six functionals, including BP86, B3LYP, PBE, PBE0, TPSS and TPSSh, for theoretical investigation of [FeFe]-hydrogenases-based catalysts. By comparing with experimental data, pure functionals, especially PBE functional, showed the best performance in terms of redox potential calculation, with R-square of 0.95. Also, PBE functional showed slightly better in predicting geometry of [FeFe] molecular catalysts than the others. This assessment supports PBE functional to be widely used in predicting both geometry and energy for [FeFe]-hydrogenases-inspired molecular catalysts.
{"title":"Assessment of density functional theory methods for the [FeFe]-hydrogenases-inspired molecular catalysts","authors":"Siyao Qiu , Aimin Yu , Chenghua Sun","doi":"10.1016/j.cplett.2024.141805","DOIUrl":"10.1016/j.cplett.2024.141805","url":null,"abstract":"<div><div>Enzymes, as the result from natural evolution, have greatly inspired chemists to design high-performance catalysts for various reactions. For such design, theoretical calculations under the scheme of density functional theory have been extensively used, but the quality strongly depends on the chosen functional. Herein, we evaluated the reliability of six functionals, including BP86, B3LYP, PBE, PBE0, TPSS and TPSSh, for theoretical investigation of [FeFe]-hydrogenases-based catalysts. By comparing with experimental data, pure functionals, especially PBE functional, showed the best performance in terms of redox potential calculation, with R-square of 0.95. Also, PBE functional showed slightly better in predicting geometry of [FeFe] molecular catalysts than the others. This assessment supports PBE functional to be widely used in predicting both geometry and energy for [FeFe]-hydrogenases-inspired molecular catalysts.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"860 ","pages":"Article 141805"},"PeriodicalIF":2.8,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143162592","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}
Pub Date : 2025-02-01DOI: 10.1016/j.cplett.2024.141789
Jie Zhao
This work is in response to the “Comment on ’Formation of silyl metal hydride, HMnSiH3 and silylidyne, H3ReSiH in the activation of silane by manganese and rhenium atoms’”. The experimental results indicate that the assignment of the absorptions at 1804.5 cm−1 to the Re-H stretching vibration of H3ReSiH is more appropriate than to H3Re(μ-H)Si, since the Re-Hb (Hb = bridging hydrogen) stretching vibration, which is predicted to have considerable IR intensity, was not observed in the experiments.
{"title":"Response to comment on “Formation of silyl metal hydride, HMnSiH3 and silylidyne, H3ReSiH in the activation of silane by manganese and rhenium atoms”","authors":"Jie Zhao","doi":"10.1016/j.cplett.2024.141789","DOIUrl":"10.1016/j.cplett.2024.141789","url":null,"abstract":"<div><div>This work is in response to the “Comment on ’Formation of silyl metal hydride, HMnSiH<sub>3</sub> and silylidyne, H<sub>3</sub>ReSiH in the activation of silane by manganese and rhenium atoms’”. The experimental results indicate that the assignment of the absorptions at 1804.5 cm<sup>−1</sup> to the Re-H stretching vibration of H<sub>3</sub>ReSiH is more appropriate than to H<sub>3</sub>Re(μ-H)Si, since the Re-H<sub>b</sub> (H<sub>b</sub> = bridging hydrogen) stretching vibration, which is predicted to have considerable IR intensity, was not observed in the experiments.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"860 ","pages":"Article 141789"},"PeriodicalIF":2.8,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143162136","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}
Pub Date : 2025-02-01DOI: 10.1016/j.cplett.2024.141790
Yuncheng Du , Dongping Du
The morphology of zeolitic imidazolate framework-8 (ZIF-8) determines its effectiveness in applications like targeted drug delivery and energy storage. However, the precise control over morphology during synthesis is challenging since many reaction parameters affect it. Among these, precursor concentrations, solvents, and temperature are important parameters. As an integrative approach to experimental studies, this work develops machine learning (ML) models to predict the effects of these parameters on ZIF-8 morphology. Additionally, this work compares the performance of these models to demonstrate their potential as predictive tools for guiding the synthesis of ZIF-8 with controllable morphology.
{"title":"Machine learning approaches to analyze the effect of reaction parameters on ZIF-8 synthesis","authors":"Yuncheng Du , Dongping Du","doi":"10.1016/j.cplett.2024.141790","DOIUrl":"10.1016/j.cplett.2024.141790","url":null,"abstract":"<div><div>The morphology of zeolitic imidazolate framework-8 (ZIF-8) determines its effectiveness in applications like targeted drug delivery and energy storage. However, the precise control over morphology during synthesis is challenging since many reaction parameters affect it. Among these, precursor concentrations, solvents, and temperature are important parameters. As an integrative approach to experimental studies, this work develops machine learning (ML) models to predict the effects of these parameters on ZIF-8 morphology. Additionally, this work compares the performance of these models to demonstrate their potential as predictive tools for guiding the synthesis of ZIF-8 with controllable morphology.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"860 ","pages":"Article 141790"},"PeriodicalIF":2.8,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143162192","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}
Pub Date : 2025-02-01DOI: 10.1016/j.cplett.2024.141796
Huanglei Xu , Xumin Chen , Jiatu Qiu , Dexuan Huo , Dongxing Cao
The out-of-plane mirror-symmetry breaking in Janus transition metal dichalcogenides(J-TMDs) and their van der Waals heterostructures (vdW HSs) induces intrinsic Rashba splitting, which could offer the possibility to revolutionize spintronic devices. However, there is some controversy about the fundamental reason of Rashba splitting changes under different manipulation methods. This study investigates the Rashba splitting in AA-stacking Janus PtSeTe/Se2Te vdW HS with a Te − Te interface by first-principles calculations, as well as the manipulation of Rashba splitting through charge doping and in-plane biaxial strain. The interlayer distance exhibits an inverse relationship with biaxial strain, while the potential profile of the HS remains almost same. Consequently, it can be inferred that the intrinsic electric field is influenced by the interlayer distance under biaxial strain. Thus, the underlying physical mechanism responsible for the changes in Rashba splitting due to biaxial strain is attributed to the variation in interlayer distance. The Rashba splitting shows a linear variation within the charge doping range of −0.5e to 0.3e, while it demonstrates a nonlinear variation in the range of 0.3e to 0.5e, which may be related to the electronegativity reversal of the PtSeTe layer at 0.3e charge doping. These results enrich the fundamental understanding of the Rashba effect in Janus HS.
{"title":"Strain-induced and charge doping manipulation of the Rashba spin splitting in Janus van der Waals PtSeTe/Se2Te heterostructures","authors":"Huanglei Xu , Xumin Chen , Jiatu Qiu , Dexuan Huo , Dongxing Cao","doi":"10.1016/j.cplett.2024.141796","DOIUrl":"10.1016/j.cplett.2024.141796","url":null,"abstract":"<div><div>The out-of-plane mirror-symmetry breaking in Janus transition metal dichalcogenides(J-TMDs) and their van der Waals heterostructures (vdW HSs) induces intrinsic Rashba splitting, which could offer the possibility to revolutionize spintronic devices. However, there is some controversy about the fundamental reason of Rashba splitting changes under different manipulation methods. This study investigates the Rashba splitting in AA-stacking Janus PtSeTe/Se<sub>2</sub>Te vdW HS with a Te − Te interface by first-principles calculations, as well as the manipulation of Rashba splitting through charge doping and in-plane biaxial strain. The interlayer distance exhibits an inverse relationship with biaxial strain, while the potential profile of the HS remains almost same. Consequently, it can be inferred that the intrinsic electric field is influenced by the interlayer distance under biaxial strain. Thus, the underlying physical mechanism responsible for the changes in Rashba splitting due to biaxial strain is attributed to the variation in interlayer distance. The Rashba splitting shows a linear variation within the charge doping range of −0.5<em>e</em> to 0.3<em>e</em>, while it demonstrates a nonlinear variation in the range of 0.3<em>e</em> to 0.5<em>e</em>, which may be related to the electronegativity reversal of the PtSeTe layer at 0.3<em>e</em> charge doping. These results enrich the fundamental understanding of the Rashba effect in Janus HS.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"860 ","pages":"Article 141796"},"PeriodicalIF":2.8,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143162194","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}
Pub Date : 2025-02-01DOI: 10.1016/j.cplett.2024.141815
Xinyi Zhao, Kang Wang, Lunwu Zhu, Yan Wang, Tingting Sun
The study of RNA binding to ligands and conformational changes in the presence of ions is of particular importance. We investigate the process of THF-II-lotiTL RNA both with and without ligand, and in the absence or presence of Mg2+, using molecular dynamics simulation. It is found that the THF-II-lotiTL conformation is more stable in the presence of Mg2+, and the THF-II-lotiTL shows a more stable structure with ligand than it is without ligand. Thus, Mg2+ plays a significant role in the stabilization of the THF-II-lotiTL RNA structure. These investigations offer new perspectives into the dynamical folding of the THF-II riboswitch.
{"title":"Influence of Mg2+ and THF on THF-II riboswitch based on molecular dynamics simulations","authors":"Xinyi Zhao, Kang Wang, Lunwu Zhu, Yan Wang, Tingting Sun","doi":"10.1016/j.cplett.2024.141815","DOIUrl":"10.1016/j.cplett.2024.141815","url":null,"abstract":"<div><div>The study of RNA binding to ligands and conformational changes in the presence of ions is of particular importance. We investigate the process of THF-II-loti<sub>TL</sub> RNA both with and without ligand, and in the absence or presence of Mg<sup>2+</sup>, using molecular dynamics simulation. It is found that the THF-II-loti<sub>TL</sub> conformation is more stable in the presence of Mg<sup>2+</sup>, and the THF-II-loti<sub>TL</sub> shows a more stable structure with ligand than it is without ligand. Thus, Mg<sup>2+</sup> plays a significant role in the stabilization of the THF-II-loti<sub>TL</sub> RNA structure. These investigations offer new perspectives into the dynamical folding of the THF-II riboswitch.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"860 ","pages":"Article 141815"},"PeriodicalIF":2.8,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143162836","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}
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