Article
Engineering, Chemical
Hui Chen, Zhicheng Zhang, Rencun Jin, Jun Yao
Summary: This study investigated the impact of high-concentration calcium on anammox performance and identified the potential mechanisms. The results showed that increasing calcium concentration led to a decrease in the dominant genus Ca. Kuenenia and specific anammox activity. However, the inhibition was reversible and could be recovered over time.
SEPARATION AND PURIFICATION TECHNOLOGY
(2022)
Review
Plant Sciences
Anshika Tyagi, Sajad Ali, Suvin Park, Hanhong Bae
Summary: Mechanosensitive channels are integral membrane proteins that convert mechanical tension into biological responses. Their study in plant mechanobiology is of great significance.
Article
Chemistry, Multidisciplinary
Xingyu Wang, Sanjubala Sahoo, Jose Gascon, Mikhail Bragin, Fangyuan Liu, Julia Olchowski, Samuel Rothfarb, Yuankai Huang, Wenjun Xiang, Pu-Xian Gao, S. Pamir Alpay, Baikun Li
Summary: In this study, the effects of polymer physical binding on the performance and selectivity of CO2RR were investigated. The addition of polytetrafluoroethylene (PTFE) was found to enhance the CO2 reduction process, modify the CO2RR pathway, and ultimately increase the average CH4 production by 10%. Despite an increase in ohmic resistance, the addition of PTFE lowered the energy barrier for CO protonation.
ENERGY & ENVIRONMENTAL SCIENCE
(2023)
Review
Cell Biology
Lena Maltan, Hadil Najjar, Adela Tiffner, Isabella Derler
Summary: Calcium ion channels play crucial roles in various biological functions and their dysfunction can lead to diseases. Traditional techniques have limitations in understanding the structure-function relationship of ion channels, which can be partially overcome by optogenetics. Optogenetics has significantly advanced our understanding of Ca2+ signaling proteins and their manipulation in biological processes.
Article
Chemistry, Multidisciplinary
Benjamin Bauer, Rahul Sharma, Majed Chergui, Malte Oppermann
Summary: This study resolves the exciton dynamics of UV-excited adenosine single strands and offers a direct view into the coupling of electronic and structural dynamics in aggregated photochemical systems.
Article
Thermodynamics
Justyna Milek
Summary: The aim of this study was to determine the activation, deactivation energies, and optimum temperatures for recombinant endoinulinases from various origins. The activity of these enzymes at different temperatures was analyzed and a mathematical model was used to describe the temperature effect on enzyme activity. The results showed a range of values for activation energies, deactivation energies, and optimum temperatures for different sources of recombinant endoinulinases.
JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
(2023)
Article
Chemistry, Physical
Ruth Chau-Ting Chan, Chris Tsz-Leung Chan, Chensheng Ma, Kang-Yi Gu, Han-Xin Xie, Allen Ka-Wa Wong, Qing-Wu Xiong, Ming-Liang Wang, Wai-Ming Kwok
Summary: This study investigates the excited state dynamics of protonated Adenosine (AdoH(+)) using ultrafast time-resolved fluorescence spectroscopy and theoretical calculation, revealing different conformers leading to distinct excited states and decay dynamics. Protonation and solvent environment play a crucial role in dramatically altering the excited states of Ado, providing valuable insights for understanding the nonradiative dynamics of both monomeric bases and oligomeric or polymeric DNAs.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Thermodynamics
Ping Geng, Kaiwei Sun, Peng Fu, Yan Zhang, Weiming Yi
Summary: This study investigates the CO2 gasification of calcium-rich lignite and coffee char through thermogravimetry analysis. The effects of calcium deactivation on activation energy are assessed, and the results show that calcium deactivation increases the activation energy significantly.
THERMOCHIMICA ACTA
(2022)
Article
Thermodynamics
Justyna Milek
Summary: The study used a mathematical model to determine the optimal temperature and activation energy of recombinant exo-inulinases from various sources, providing essential guidance for enzyme reactions in production.
JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
(2022)
Article
Chemistry, Physical
Sarah E. Krul, Sean J. Hoehn, Karl J. Feierabend, Carlos E. Crespo-Hernandez
Summary: Minor structural modifications to DNA and RNA nucleobases have a significant effect on their excited state dynamics, with 7-deazaguanosine showing longer internal conversion lifetimes compared to guanosine 5'-monophosphate. The general relaxation mechanism proposed in this study suggests that the substitution of a single nitrogen atom for a methine group at position seven of the guanine moiety alters the relaxation dynamics in 7-deazaguanosine compared to guanosine 5'-monophosphate.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Multidisciplinary Sciences
Meng Zhang, Nilmani Singh, Mary Elisabeth Ehmann, Lining Zheng, Huimin Zhao
Summary: Chemically modified mRNAs have great potential for therapeutic applications. The incorporation of base Z (2-aminoadenine) into mRNA creates Z-mRNA with improved translational capacity, decreased cytotoxicity, and reduced immunogenicity. Z-mRNA expands the scope of mRNA base modifications and offers a platform for mRNA-based therapeutics with minimal immunogenicity.
Article
Thermodynamics
Justyna Milek
Summary: This study conducted a comparative analysis on exo-inulinases from various origins to determine the optimal temperatures and activation energies, revealing the significant impact of temperature on the hydrolysis of inulin.
JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
(2022)
Article
Thermodynamics
Justyna Milek, Jan Lamkiewicz
Summary: This paper estimates the optimum temperatures, activation energies, and deactivation energies of starch hydrolysis by alpha-amylase Bacillus spp. The study analyzes the activity of alpha-amylase Bacillus spp. at different temperatures and presents a mathematical model for the enzyme's activity and starch hydrolysis. The results provide insights for the application of alpha-amylase Bacillus spp. in the industrial hydrolysis of starch.
JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
(2022)
Review
Biochemistry & Molecular Biology
Koichi Fujisawa
Summary: Adenylate kinase (AK) plays a crucial role in regulating adenine nucleotide metabolism and has been found to be associated with various diseases. This review article provides a summary of the physiological roles of AK isozymes, focusing on the symptoms caused by mutated AK isozymes in humans and phenotypic changes in animal models. The authors emphasize the importance of further research on intracellular, extracellular, and intercellular energy metabolism with a focus on AK for advancing new therapeutic approaches for diseases like cancer, lifestyle-related diseases, and aging.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Energy & Fuels
Chen Wang, Tong Liu, Rui Xiao, Dewang Zeng
Summary: Plasma-assisted chemical looping hydrogen generation can reduce carbon deposition and increase hydrogen purity by using perovskite-supported Fe2O3 as oxygen carriers.
Article
Chemistry, Multidisciplinary
Antonio Carone, Pablo Mariani, Anthony Desert, Marco Romanelli, Jacopo Marcheselli, Marco Garavelli, Stefano Corni, Ivan Rivalta, Stephane Parola
Summary: Chiral plasmonic nanomaterials have promising applications. This study expands the range of available chiral plasmonic nanostructures and proposes the importance of the outer part of the nanoparticles shell on plasmonic circular dichroism.
Article
Chemistry, Physical
Jeremy R. Rouxel, Daniel Keefer, Flavia Aleotti, Artur Nenov, Marco Garavelli, Shaul Mukamel
Summary: This study demonstrates the potential of ultrafast electron diffraction in monitoring conical intersection dynamics in molecules, with a focus on hybrid scattering from nuclei and electrons. Specific signal contributions that offer a direct window into conical intersection paths are identified, emphasizing the importance of vibronic coherence in the absence of which these contributions vanish.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Physical
Francesco Montorsi, Francesco Segatta, Artur Nenov, Shaul Mukamel, Marco Garavelli
Summary: In this study, the multiconfigurational restricted active space self-consistent field RASSCF/RASPT2 method is coupled with the displaced harmonic oscillator (DHO) model to simulate soft X-ray spectroscopy. The method is applied to various second-row elements and small organic molecules, showing sub-eV accuracy in simulating X-ray absorption near-edge structure (XANES) and X-ray photoelectron spectroscopy (XPS). The method is sensitive to spectral shifts in fluorinated ethylene systems, distinguishes stable conformers of the glycine molecule, and accurately captures the vibrationally resolved carbon K-edge spectrum of formaldehyde. Comparisons with other theoretical methods highlight the advantages of using a multireference/multiconfigurational approach.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Physical
Giacomo Fanciullo, Irene Conti, Pascal Didier, Andrey Klymchenko, Jeremie Leonard, Marco Garavelli, Ivan Rivalta
Summary: A new macroscopic model incorporating contributions from molecular aggregate quenchers was introduced to analyze the decay process of exciton density. The study demonstrated that the model is applicable to molecular systems with ultrafast decays, and the presence of molecular aggregate quenchers can be monitored by evaluating the long time decay of exciton density. This model could potentially be used in future studies for global fitting of experimental data with support from first-principles simulations.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Yeonsig Nam, Francesco Montorsi, Daniel Keefer, Stefano M. Cavaletto, Jin Yong Lee, Artur Nenov, Marco Garavelli, Shaul Mukamel
Summary: In this study, we theoretically monitor the photoinduced pi pi*-> n pi* internal conversion process in 4-thiouracil (4TU) using a resonant X-ray probe tuned to the sulfur, oxygen, or nitrogen K-edge. We discuss the capabilities and limitations of the resonant technique and observe specific spectral features for sulfur and nitrogen, as well as an inaccessible transition for oxygen. Overall, this study provides a detailed understanding of the electronic excited-state dynamics and offers insights into the photophysics of thiobases.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Multidisciplinary
Vishal Kumar Jaiswal, Piotr Kabacinski, Barbara E. Nogueira de Faria, Marziogiuseppe Gentile, Ana Maria de Paula, Rocio Borrego-Varillas, Artur Nenov, Irene Conti, Giulio Cerullo, Marco Garavelli
Summary: By combining UV transient absorption spectroscopy with sub-30-fs temporal resolution and CASPT2/MM calculations, this study provides a complete description of the primary photoinduced processes in solvated tryptophan. The role of the solvent in the relaxation dynamics of tryptophan is clarified, and evidence of vibrational coherence is presented.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Multidisciplinary
Mattia Belotti, Mohsen M. T. El-Tahawy, Li-Juan Yu, Isabella C. Russell, Nadim Darwish, Michelle L. Coote, Marco Garavelli, Simone Ciampi
Summary: In this study, an electrochemical method to promote luciferin luminescence in the absence of luciferase was reported. Experimental and computational insights on the mechanism of enzyme-free luciferin electrochemiluminescence were gained. The spectral tuning from green to red was achieved through electrolyte engineering, and the electrostatic-assisted stabilization of the charge-transfer excited state was demonstrated.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Electrochemistry
Mattia Belotti, Mohsen M. T. El-Tahawy, Nadim Darwish, Marco Garavelli, Simone Ciampi
Summary: This study explores the current response, light intensity, and spectral signatures of the cathodic electrochemiluminescence (ECL) in room temperature ionic liquids (RTILs). It demonstrates the viability of using electrode reactions to generate light emitters in RTILs and discovers that the ECL signal can persist for a certain duration after the removal of the external cathodic pulse due to the stabilization of superoxide.
Article
Chemistry, Analytical
Mattia Belotti, Mohsen M. T. El-Tahawy, Marco Garavelli, Michelle L. Coote, K. Swaminathan Iyer, Simone Ciampi
Summary: The study develops a direct, spatiotemporally resolved optical tracking method to detect and resolve convective disturbances in electrochemical reactivity. It is found that parasitic gas evolving reactions lead to overestimates of macroscopic diffusion coefficients by 10 times. A hypothesis is proposed linking large barriers to inner-sphere redox reactions to the formation of cation-rich overscreening and crowding double layer structures in imidazolium-based ionic liquids.
ANALYTICAL CHEMISTRY
(2023)
Article
Chemistry, Physical
Francesco Segatta, Daniel Aranda Ruiz, Flavia Aleotti, Martha Yaghoubi, Shaul Mukamel, Marco Garavelli, Fabrizio Santoro, Artur Nenov
Summary: This paper presents an accurate and efficient approach for calculating the linear and nonlinear optical spectroscopy of a closed quantum system. The method includes the effect of ultrafast nonadiabatic dynamics by numerically propagating the nuclear wave packet. The expressions for the evaluation of response functions are recast in a general form and validated using the multiconfiguration time-dependent Hartree method. The application to pyrene reveals the remarkable influence of ultrafast nonadiabatic dynamics on spectral line shapes.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Multidisciplinary
Abed Mohamadzade, Artur Nenov, Marco Garavelli, Irene Conti, Susanne Ullrich
Summary: Sulfur-substituted nucleobases are efficient in photoinduced intersystem crossing (ISC), making them versatile for various applications. However, a comprehensive understanding of wavelength-dependent changes in IC and ISC events is still lacking.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Physical
Juliana Cuellar-Zuquin, Ana Julieta Pepino, Ignacio Fdez Galvan, Ivan Rivalta, Francesco Aquilante, Marco Garavelli, Roland Lindh, Javier Segarra-Marti
Summary: We characterized the photochemically relevant conical intersections between different DNA/RNA nucleobases using CASSCF algorithms. Our results show that the size of the active space significantly affects the conical intersection topographies, while the basis set size seems to have a minor effect. We ruled out structural changes as a key factor and highlighted the importance of accurately describing the electronic states involved in these intersections.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Henar Mateo-delaFuente, Davide Avagliano, Marco Garavelli, Juan J. Nogueira
Summary: The absorption and emission spectra of luciferine/luciferase were calculated using molecular dynamics simulations, hybrid quantum mechanics/molecular mechanics calculations, and transition density analysis. The presence of the enzyme hampers the torsional motion of the chromophore, reducing the intramolecular charge transfer nature of the absorbing and emitting state. However, a polar environment around the oxygen atom enhances the charge transfer character of the emitting state.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Yeonsig Nam, Huajing Song, Victor M. Freixas, Daniel Keefer, Sebastian Fernandez-Alberti, Jin Yong Lee, Marco Garavelli, Sergei Tretiak, Shaul Mukamel
Summary: Understanding conical intersection (CI) dynamics and subsequent conformational changes is crucial for exploring and controlling photo-reactions in aromatic molecules. In this study, we simulate the photoinduced S-3 to S-1 non-adiabatic dynamics of cyclooctatetraene (COT) and find good agreement with experimental relaxation times. We also investigate the potential of TRUECARS and TRXD to directly probe CI passages in COT, showing that these signals can sensitively monitor key chemical features and resolve ultrafast changes in aromaticity and geometries during the dynamics.
Article
Chemistry, Physical
Danielle Cristina Teles-Ferreira, Ivo Hm van Stokkum, Irene Conti, Lucia Ganzer, Cristian Manzoni, Marco Garavelli, Giulio Cerullo, Artur Nenov, Rocio Borrego-Varillas, Ana Maria de Paula
Summary: This study investigates the mechanism of thionated nucleobases' ultrafast transition from singlet states to triplet states using transient absorption spectroscopy. Experimental results combined with theoretical simulations suggest that the relaxation to the triplet state is mediated by conical intersections promoted by vibrational coherences through the population of an intermediate singlet state.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)