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The Journal of Physical Chemistry B最新文献

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Significant Effects of Excitonic Coupling and Charge Transfer on the Circular Dichroism Spectrum of Photosynthetic Light-Harvesting I Complex. 激子耦合和电荷转移对光合收光I配合物圆二色光谱的显著影响。
IF 2.8 2区 化学
The Journal of Physical Chemistry B Pub Date : 2025-06-26 Epub Date: 2025-06-16 DOI: 10.1021/acs.jpcb.5c02145
Rio Tsuji, Kazuhiro J Fujimoto, Naho Hiwatashi, Zheng-Yu Wang-Otomo, Takeshi Yanai
{"title":"Significant Effects of Excitonic Coupling and Charge Transfer on the Circular Dichroism Spectrum of Photosynthetic Light-Harvesting I Complex.","authors":"Rio Tsuji, Kazuhiro J Fujimoto, Naho Hiwatashi, Zheng-Yu Wang-Otomo, Takeshi Yanai","doi":"10.1021/acs.jpcb.5c02145","DOIUrl":"10.1021/acs.jpcb.5c02145","url":null,"abstract":"<p><p>Spectral properties of light-harvesting (LH) complexes are key to understanding excitation-energy transfer in photosynthesis. This study examines the physicochemical factors that shape the circular dichroism (CD) spectrum of LH1 in <i>Rhodospirillum rubrum</i>. Calculations using four computational models reveal that intermolecular electronic interactions, particularly excitonic coupling, primarily determine the LH1 CD spectrum shape, while charge transfer effects contribute significantly to the redshift of the peaks. Another finding is that the LH1-specific spectrum shape arises from excitonic coupling extending over 12 bacteriochlorophyll (BChl) <i>a</i> molecules. Further computational analysis additionally identified an anticlockwise rotation of the transition dipole moments of the BChl <i>a</i> assembly as a contributing factor. Our results demonstrate how slight variations in intermolecular orientation influence CD spectrum shape, offering insight into the mechanisms governing the optical properties of light-harvesting antennas. Our computational approach advances the systematic study of CD spectrum shapes associated with chromophore aggregation.</p>","PeriodicalId":60,"journal":{"name":"The Journal of Physical Chemistry B","volume":" ","pages":"6153-6162"},"PeriodicalIF":2.8,"publicationDate":"2025-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144300703","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
IF 2.8 2区 化学
The Journal of Physical Chemistry B Pub Date : 2025-06-26
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引用次数: 0
IF 2.8 2区 化学
The Journal of Physical Chemistry B Pub Date : 2025-06-26
Aleksandra Deptuch*, Marcin Kozieł, Marcin Piwowarczyk, Magdalena Urbańska and Ewa Juszyńska-Gałązka, 
{"title":"","authors":"Aleksandra Deptuch*,&nbsp;Marcin Kozieł,&nbsp;Marcin Piwowarczyk,&nbsp;Magdalena Urbańska and Ewa Juszyńska-Gałązka,&nbsp;","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":60,"journal":{"name":"The Journal of Physical Chemistry B","volume":"129 25","pages":"XXX-XXX 2305–2315"},"PeriodicalIF":2.8,"publicationDate":"2025-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.5c03603","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144479746","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
IF 2.8 2区 化学
The Journal of Physical Chemistry B Pub Date : 2025-06-26
Ritika Sharma, Kanika Guleria, Debabrata Seth and Rabindranath Jana*, 
{"title":"","authors":"Ritika Sharma,&nbsp;Kanika Guleria,&nbsp;Debabrata Seth and Rabindranath Jana*,&nbsp;","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":60,"journal":{"name":"The Journal of Physical Chemistry B","volume":"129 25","pages":"XXX-XXX 2305–2315"},"PeriodicalIF":2.8,"publicationDate":"2025-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.5c02488","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144480073","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Self-Assembly of Pseudo Isocyanine Chloride in the Presence of Attractive Polyethylene Glycol Crowders. 伪异氰酸氯在吸引聚乙二醇聚合剂存在下的自组装。
IF 2.8 2区 化学
The Journal of Physical Chemistry B Pub Date : 2025-06-26 Epub Date: 2025-06-16 DOI: 10.1021/acs.jpcb.4c06843
Leon Koch, Satyendra Rajput, Antonio Richter, Benedikt König, Divya Nayar, Simon Ebbinghaus, Klaus Huber
{"title":"Self-Assembly of Pseudo Isocyanine Chloride in the Presence of Attractive Polyethylene Glycol Crowders.","authors":"Leon Koch, Satyendra Rajput, Antonio Richter, Benedikt König, Divya Nayar, Simon Ebbinghaus, Klaus Huber","doi":"10.1021/acs.jpcb.4c06843","DOIUrl":"10.1021/acs.jpcb.4c06843","url":null,"abstract":"<p><p>The present work analyzes the impact of a synthetic model crowder on the self-assembly of a probe in aqueous solution. Pseudo isocyanine chloride (PIC) serves as a probe exhibiting self-assembly to fiber-like aggregates and thus representing a widespread phenomenon in biological cells. Ethylene glycol (EG) or polyethylene glycol (PEG) is used as a model crowder. The specific feature of this type of crowder is an attractive interaction to the PIC cation, thereby retarding the self-assembly of PIC instead of promoting it. First, the self-assembly of PIC is analyzed in the presence of EG. The results are interpreted by means of preferential adsorption of EG on PIC cations and by means of a model process in which nucleation initiates chain growth via monomer addition. Supplemented by molecular dynamics simulations on PIC in aqueous solutions of EG, these experiments provide a microscopic understanding of the nature of the interaction between PIC and EG and their effect on the PIC self-assembly. Experiments are then extended to several PEG samples, differing in their degree of polymerization. The inhibiting effect of PEG crowders is found to be quantified by the number density of the monomeric EG units in the PEG chains rather than the number density of PEG chains, discarding significant volume exclusion effects of PEG-based crowders on the PIC self-assembly. The work thus unravels as a particular feature the impact of attractive crowder-probe interactions on the self-assembly of a probe. Results are not only highly relevant for biological systems but also support future developments in sensor technology based on the insight gained with this responsive synthetic model system.</p>","PeriodicalId":60,"journal":{"name":"The Journal of Physical Chemistry B","volume":" ","pages":"6115-6126"},"PeriodicalIF":2.8,"publicationDate":"2025-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144300702","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
IF 2.8 2区 化学
The Journal of Physical Chemistry B Pub Date : 2025-06-26
Sachin Ashok Bhat*, Santosh Khatavi, Ravi Shankar P N and Channabasaveshwara V. Yelamaggad*, 
{"title":"","authors":"Sachin Ashok Bhat*,&nbsp;Santosh Khatavi,&nbsp;Ravi Shankar P N and Channabasaveshwara V. Yelamaggad*,&nbsp;","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":60,"journal":{"name":"The Journal of Physical Chemistry B","volume":"129 25","pages":"XXX-XXX 2305–2315"},"PeriodicalIF":2.8,"publicationDate":"2025-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.5c00248","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144479743","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
IF 2.8 2区 化学
The Journal of Physical Chemistry B Pub Date : 2025-06-26
Ryan Schroder, Umut Ozuguzel, Yong Du, Tyler Matthew Corts, Yong Liu, Sachin Mittal, Allen C. Templeton, Bodhisattwa Chaudhuri, Marian Gindy*, Angela Wagner* and Yongchao Su*, 
{"title":"","authors":"Ryan Schroder,&nbsp;Umut Ozuguzel,&nbsp;Yong Du,&nbsp;Tyler Matthew Corts,&nbsp;Yong Liu,&nbsp;Sachin Mittal,&nbsp;Allen C. Templeton,&nbsp;Bodhisattwa Chaudhuri,&nbsp;Marian Gindy*,&nbsp;Angela Wagner* and Yongchao Su*,&nbsp;","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":60,"journal":{"name":"The Journal of Physical Chemistry B","volume":"129 25","pages":"XXX-XXX 2305–2315"},"PeriodicalIF":2.8,"publicationDate":"2025-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.5c01399","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144480046","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
IF 2.8 2区 化学
The Journal of Physical Chemistry B Pub Date : 2025-06-26
Kacper Pobłocki*, Marzena Białek, Katarzyna N. Jarzembska, Mateusz A. Baluk, Radosław Kamiński, Przemysław Rybiński, Krzysztof Matus, Joanna Drzeżdżon, Barbara Gawdzik and Dagmara Jacewicz*, 
{"title":"","authors":"Kacper Pobłocki*,&nbsp;Marzena Białek,&nbsp;Katarzyna N. Jarzembska,&nbsp;Mateusz A. Baluk,&nbsp;Radosław Kamiński,&nbsp;Przemysław Rybiński,&nbsp;Krzysztof Matus,&nbsp;Joanna Drzeżdżon,&nbsp;Barbara Gawdzik and Dagmara Jacewicz*,&nbsp;","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":60,"journal":{"name":"The Journal of Physical Chemistry B","volume":"129 25","pages":"XXX-XXX 2305–2315"},"PeriodicalIF":2.8,"publicationDate":"2025-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.5c01060","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144480069","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
IF 2.8 2区 化学
The Journal of Physical Chemistry B Pub Date : 2025-06-26
Juseok Choi, Albert L. Kwansa, Inseok Chae, Yaroslava G. Yingling and Seong H. Kim*, 
{"title":"","authors":"Juseok Choi,&nbsp;Albert L. Kwansa,&nbsp;Inseok Chae,&nbsp;Yaroslava G. Yingling and Seong H. Kim*,&nbsp;","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":60,"journal":{"name":"The Journal of Physical Chemistry B","volume":"129 25","pages":"XXX-XXX 2305–2315"},"PeriodicalIF":2.8,"publicationDate":"2025-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.5c00590","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144480074","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Mechanism of the Oxygen-Evolving Process in the Water-Oxidizing Complex of Photosystem II, as Revealed by Time-Resolved Infrared Spectroscopy. 光系统II水氧化配合物出氧过程的时间分辨红外光谱研究
IF 2.8 2区 化学
The Journal of Physical Chemistry B Pub Date : 2025-06-26 Epub Date: 2025-06-11 DOI: 10.1021/acs.jpcb.5c02806
Kiichi Sugie, Yuki Kato, Ryo Nagao, Takumi Noguchi
{"title":"Mechanism of the Oxygen-Evolving Process in the Water-Oxidizing Complex of Photosystem II, as Revealed by Time-Resolved Infrared Spectroscopy.","authors":"Kiichi Sugie, Yuki Kato, Ryo Nagao, Takumi Noguchi","doi":"10.1021/acs.jpcb.5c02806","DOIUrl":"10.1021/acs.jpcb.5c02806","url":null,"abstract":"<p><p>The molecular mechanism of photosynthetic water oxidation in photosystem II was investigated, focusing on the elusive O<sub>2</sub>-evolving S<sub>3</sub> → S<sub>0</sub> transition using time-resolved infrared spectroscopy, supported by quantum mechanics/molecular mechanics calculations. It was suggested that the initial ∼ 200 μs phase, which was significantly retarded by Cl<sup>-</sup> → NO<sub>3</sub><sup>-</sup> substitution but not much by Ca<sup>2+</sup> → Sr<sup>2+</sup> substitution, is attributed to proton release from W1, promoted by Y<sub>Z</sub> oxidation, via the Cl-1 channel. The resultant W1 = OH<sup>-</sup> form is in thermal equilibrium with the W2 = OH<sup>-</sup> form. The slow millisecond phase was significantly retarded by both Sr<sup>2+</sup> and NO<sub>3</sub><sup>-</sup> substitutions, maintaining electron transfer to Y<sub>Z</sub><sup>•</sup> as the rate-limiting step even in very slow kinetics with simultaneous Sr<sup>2+</sup>/NO<sub>3</sub><sup>-</sup> substitution, indicating that the hydrogen-bond network of water molecules between the Cl and Ca sites plays a crucial role in the electron transfer to form the transient S<sub>4</sub> state. It is proposed that electron transfer is coupled with internal proton transfer from O6H<sup>-</sup> to W2(OH<sup>-</sup>) through this hydrogen-bond network. These results highlight the key role of the hydrogen-bond network in the catalytic site in the molecular mechanism of the O<sub>2</sub>-evolving process, the slowest step in photosynthetic water oxidation.</p>","PeriodicalId":60,"journal":{"name":"The Journal of Physical Chemistry B","volume":" ","pages":"6172-6187"},"PeriodicalIF":2.8,"publicationDate":"2025-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144264865","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
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