Article
Chemistry, Physical
Anastasia V. Bochenkova, Lars H. Andersen
Summary: The study discusses the application of action spectroscopy in determining the S-0 to S-1 band origin in the GFP anion model chromophore. It points out the potential consequences of the lowest vibrational levels in S-1 leading to a significant blue-shift in the apparent band origin.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Physical
Anne P. Rasmusssen, Henrik B. Pedersen, Lars H. Andersen
Summary: This study utilizes time-resolved action spectroscopy and fs-pump probe scheme in an electrostatic ion-storage ring to investigate the lifetimes of specific vibrational levels in electronically excited states. The results show a significant decrease in lifetime when exciting higher vibrational levels, attributed to the opening of internal conversion over an excited-state energy barrier. These findings provide a new method to uncover small energy barriers in excited-state dynamics.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Optics
Cheng Fu, Dongdong Zhang, Gongnv Xu, Xuankai Deng, Min Liu, Yun Deng, Wangting Lu, Chaohui Chen, Yibin Ruan, Yanhua Yu
Summary: This study designed and synthesized two fluorescent molecules, m-DBI and p-DBI, with m-DBI showing strong fluorescence in aprotic organic solvents and forming microtubes with FF, while p-DBI exhibited weak fluorescence in both protic and aprotic solvents and could not co-assemble with FF. This research demonstrates the potential application of screening possible inhibitor molecules of AD diseases using FF-m-DBI co-assemblies.
JOURNAL OF LUMINESCENCE
(2021)
Article
Multidisciplinary Sciences
Omri Tau, Alice Henley, Anton N. Boichenko, Nadezhda N. Kleshchina, River Riley, Bingxing Wang, Danielle Winning, Ross Lewin, Ivan P. Parkin, John M. Ward, Helen C. Hailes, Anastasia Bochenkova, Helen H. Fielding
Summary: This study determines the electron detachment energy of the green fluorescent protein chromophore in aqueous solution using UV liquid-microjet photoelectron spectroscopy and quantum chemistry calculations. The research highlights the importance of electronically excited states of the chromophore in photo-induced electron transfer processes in the condensed phase.
NATURE COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Lars H. Andersen, Anne P. Rasmussen, Henrik B. Pedersen, Oleg B. Beletsan, Anastasia V. Bochenkova
Summary: By using time-resolved action spectroscopy of cryogenically cooled molecular ions, we have achieved high vibrational resolution in the photoresponse of the deprotonated GFP chromophore. We have identified four characteristic spectral regions and determined the energy barrier towards internal conversion. The red-shifted origin of the S-0-S-1 band suggests similar photophysics between the protein and its chromophore.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Engineering, Electrical & Electronic
Latifa Bettadj, Reda M. Boufatah, Tarik Ouahrani, Mohammed Benaissa
Summary: The search for potential applications of a newly synthesized material is crucial for the development of new devices. Doping the material with rare-earth ions is an effective way to adjust and enhance its properties. This study conducted density functional calculations on both pristine and doped ScNbO4 compounds. The results indicate that ScNbO4 has a dynamically stable monoclinic wolframite-type structure with a wide band gap, making it suitable for a range of UV and optical applications. The analysis also reveals that the p-type structure is more favorable for growth, opening up possibilities for LED applications.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2023)
Review
Biochemical Research Methods
Wei Zhang, Qiaozhen Meng, Jijun Tang, Fei Guo
Summary: This study evaluated the effectiveness of ab-initio docking methods in antibacterial protein-protein docking. By constructing a dataset and selecting different docking tools for structure identification, efficient tools were recommended and valuable research insights were provided.
BRIEFINGS IN BIOINFORMATICS
(2021)
Article
Chemistry, Physical
Eleanor K. Ashworth, Min-Hsien Kao, Cate S. Anstoeter, Gerard Riesco-Llach, Lluis Blancafort, Kyril M. Solntsev, Stephen R. Meech, Jan R. R. Verlet, James N. Bull
Summary: This study investigates the photophysical properties of three alkylated derivatives of the chromophore in GFP, using time-resolved photoelectron imaging in the gas phase and femtosecond fluorescence upconversion in water. The results show that the alkylated positions and conformations have an impact on the excited state lifetimes in the gas phase, while the solvent affects the lifetimes in water and ethanol.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Yun-Hua Zhu, Xin-Xin Liu, Qiu Fang, Xiang-Yang Liu, Wei-Hai Fang, Ganglong Cui
Summary: In this study, a combined CASPT2//CASSCF approach within the QM/MM framework was used to investigate the early time photoisomerization of rsEGFP2 starting from its two OFF trans states, Trans1 and Trans2. The results showed similar vertical excitation energies in the Franck-Condon regions. By considering rotations of the C11-C9 bond, four pairs of excited-state minima and low-lying conical intersections were optimized, leading to the determination of four barrierless photoisomerization paths to efficient excited state deactivation. This work identified multiple photoisomerization and excited-state decay paths, providing significant insights for the understanding of GFP-like RSFPs and the design of novel GFP-like fluorescent proteins.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Tingting Sun, Tianpeng Li, Ke Yi, Guoquan Yan, Xiaolian Gao
Summary: Fluorescent proteins can be used as intrinsic molecular tags to track dynamic activity in live cells, but obtaining variants in a large scale is challenging. This study utilized a computer-based microarray synthesis method to achieve reassembly between chromophore and skeleton, generating active protein variants.
Article
Optics
James N. Bull, Jack T. Buntine, Eduardo Carrascosa, Mark H. Stockett, Evan J. Bieske
Summary: In this study, tandem ion mobility mass spectrometry coupled with laser excitation was used to investigate the photodetachment, photoisomerization, and photodepletion action spectra of a series of deprotomer-selected hydroxycinnamate anions. The results showed differences in behavior among different deprotomer systems, with some systems exhibiting intramolecular proton transfer processes induced by photoexcitation.
EUROPEAN PHYSICAL JOURNAL D
(2021)
Article
Chemistry, Analytical
Lihua Liu, Wenhan Jin, Yanan Huang, Jianan Dai, Xuwei Zheng, Yu Liu, Minzi Ju, Baoxing Shen
Summary: In this study, we reported a fluorescent protein chromophore derivative with aggregation-induced emission (AIE) property for detecting insoluble protein aggregates in live cells. By investigating the mechanism of these AIEgens, we developed a series of probes for visualizing protein aggregation and studying biological processes associated with local viscosity changes.
SENSORS AND ACTUATORS B-CHEMICAL
(2022)
Article
Chemistry, Physical
P. Grobas Illobre, M. Marsili, S. Corni, M. Stener, D. Toffoli, E. Coccia
Summary: This work introduces a theoretical and computational toolkit for studying time-resolved electron dynamics in molecules, utilizing electronic structure methods and time-dependent Schrodinger equation. A variety of postprocessing tools have been developed to analyze the electronic wavepacket and orbital occupation changes over time. These computational analysis tools are applicable to rapid and ultrafast spectroscopic studies of molecular systems.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Chemistry, Physical
Denis S. Tikhonov, Yury V. Vishnevskiy
Summary: In this work, we propose a generally applicable Wigner sampling method and introduce a new, simplified approach for modeling molecular properties with nuclear quantum effects and vibrational anharmonicity. Our test calculations on various molecular systems, including vibrationally averaged rotational constants, vibrational IR spectra, and photoelectron spectra, demonstrate the performance of the Wigner sampling method. The developed simplified Wigner sampling method shows particular advantages when applied to large and flexible molecules.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Biochemistry & Molecular Biology
Thi Yen Hang Bui, Elke De Zitter, Benjamien Moeyaert, Ludovic Pecqueur, Bindu Y. Srinivasu, Anastassios Economou, Marc Fontecave, Luc Van Meervelt, Peter Dedecker, Branden Pedre
Summary: This article investigates the mechanism of fluorescence loss in the reversibly switchable monomeric Cherry (rsCherry) and its ancestor mCherry. It is found that the gradual loss of red fluorescence in the dark is caused by structural changes in the chromophore. This study provides new insights into a novel process occurring within fluorescent proteins, enhancing the chemical diversity and versatility of these molecules.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2023)