Article
Chemistry, Physical
Peng Zhang, Haobin Tan, Zhongkai Wang, Lai Lyu, Chun Hu
Summary: Establishing structure-activity relationship is crucial for designing catalysts with low energy consumption and high efficiency in advanced oxidation processes. This study investigates the atomic mechanism of hydrogen peroxide dissociation and formation on different zinc chalcogenides. The catalytic activity of hydrogen peroxide on zinc chalcogenides is determined by the surface micro-engineering construction including surface orientation and heteroatomic doping. These findings not only provide a better understanding of the mechanism of hydrogen peroxide on zinc chalcogenides, but also offer guidance for the development of new catalytic oxidation systems.
APPLIED SURFACE SCIENCE
(2023)
Review
Chemistry, Physical
Yu Hao, Tian-Yu Sun, Liang-Feng Huang
Summary: This article reviews the role and microscopic mechanisms of defective MoS2 in electrochemical reactions from the perspective of density-functional-theory simulation. It also projects the future research trends and challenges in the electrochemical catalysis and corrosion of defective MoS2.
CURRENT OPINION IN ELECTROCHEMISTRY
(2022)
Article
Chemistry, Physical
Kai Wang, Haolin Jin, Hongye Li, Zhongquan Mao, Lingyun Tang, Dan Huang, Ji-Hai Liao, Jiang Zhang
Summary: The superconductivity of Nb2C-MXene with different functional groups, Cl and F, was investigated experimentally and theoretically. The results showed that Nb2C-MXene with Cl functional group exhibited superconductivity with a transition temperature of -5.2 K, while Nb2C-MXene with F functional group was not superconducting. These findings were consistent with both experimental and theoretical results. This study not only resolves the inconsistency in previous research but also provides reference for future investigations on the superconductivity of MXenes.
SURFACES AND INTERFACES
(2022)
Article
Chemistry, Physical
Ranga Rohit Seemakurthi, Griffin Canning, Zhenwei Wu, Jeffrey T. Miller, Abhaya K. Datye, Jeffrey Greeley
Summary: First principles periodic density functional theory calculations, combined with detailed microkinetic modeling and experimental characterization, were used to investigate the structure sensitivity and key selectivity descriptors for nonoxidative propane dehydrogenation (PDH) on intermetallic alloys. The study showed that Pd-terminated steps on 1:1 PdIn surfaces have significantly higher rates and selectivity towards propylene formation compared to pure Pd steps and terraces, suggesting a potential strategy for identifying selective nonoxidative PDH alloy catalysts.
Article
Chemistry, Multidisciplinary
Paul Geerlings, Frank De Proft
Summary: The necessity of incorporating new external variables in the context of conceptual DFT (CDFT) is discussed. Electric and magnetic fields, mechanical forces, and confinement are proposed as valuable new variables. The study shows that these new variables are important for understanding chemical phenomena under different conditions.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2023)
Review
Biochemistry & Molecular Biology
Savas Kaya, Mihai V. Putz
Summary: This article explores the concept of chemical hardness and its implementation in conceptual density functional theory from innovative perspectives. It examines the equalization between electronegativity and hardness of atoms in molecules connected with the softness kernel, and the relationship between the electronic sharing index and the charge transfer in bonding. It also discusses the maximum hardness principle and the minimum polarizability principle in relation to chemical stability. Additionally, important applications of the chemical hardness concept in solid-state chemistry are reviewed, supporting the validity of electronic structure principles regarding chemical hardness and polarizability in this field.
Article
Chemistry, Physical
Yuanjia Luo, Leming Ou, Guofan Zhang, Jianhua Chen, Yi Luo, Hanyu Zhou, Hao Yang, Chengzhe Yin
Summary: In this study, density functional theory calculations were used to investigate the inhibition effect and mechanism of calcium ion on the sulfidation of smithsonite. The results showed that the reactivity of the smithsonite surface was significantly decreased after the adsorption of calcium ion, and the adsorption energies of HS on the smithsonite surface in the presence of calcium ion were much higher than those in the absence of calcium ion. The analysis of bond population, electron density, and partial density of states revealed that the calcium-sulfur bonds formed after calcium ion adsorption were weaker and less stable compared to the zinc-sulfur bonds formed before calcium ion adsorption. Moreover, the hydration shell on the smithsonite surface became more resistant to penetration by HS after calcium ion adsorption. These factors jointly contributed to the inhibition effect of calcium ion on the adsorption of HS on the smithsonite surface. This study provides important insights into the negative impact of calcium ion on the sulfidation of smithsonite.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Shankara S. Kalanur, Young Jae Lee, Hyungtak Seo, Bruno G. Pollet
Summary: This study investigates the introduction of hole trap states in bismuth vanadate (BiVO4) by tantalum (Ta) doping, which leads to enhanced photoelectrochemical (PEC) water-splitting activity. The doping of Ta alters the structure and chemical surroundings of BiVO4, forming hole trap states and causing lattice distortions. The photocurrent is significantly increased to 4.2 mA cm(-2) with an efficiency of 96.7%. DFT calculations confirm the decrease in optical band gap and the activation of hole trap states with the contribution of Ta, increasing charge separation and carrier density.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2023)
Article
Biochemistry & Molecular Biology
Ege Gok, Naz Unal, Burcin Gungor, Gulderen Karakus, Savas Kaya, Pakize Canturk, Konstantin P. Katin
Summary: Cancer is a disease caused by abnormal or uncontrolled growth of cells due to DNA damage. This study evaluated the anticancer effects of Istaroxime, a compound that inhibits Sarco-endoplasmic reticulum Ca2+ATPase (SERCA2a). The results showed that Istaroxime exhibited an antiproliferative effect on cancer cell lines and inhibited Topoisomerase I, indicating its potential as a Topoisomerase I inhibitor. Molecular docking analysis and chemical reactivity computations further supported these findings.
Article
Chemistry, Physical
Lukas Huckmann, Sonia Alvarez-Barcia, Marina Fuhrer, Bernd Plietker, Johannes Kaestner
Summary: Amines are a common class of compounds found in various organic building blocks, and hydrogen autotransfer catalysis has emerged as a new concept for their synthesis. A study on secondary amine formation catalyzed by a NNNN(P)Ru-complex reveals the necessity for the ligand to open a coordination site and the significant enhancement of a condensation reaction in the presence of the ruthenium complex. The regeneration of the catalyst is achieved through the back-transfer of the hydride to the substrate.
Article
Engineering, Chemical
Wen-Xuan Jiang, Jian-Gang Han, He Guo
Summary: This paper deeply analyzes the degradation mechanism of emerging contaminants by dielectric barrier discharge (DBD) plasma through experiments and simulations. The study confirms that DBD plasma effectively degrades three emerging contaminants by generating reactive oxygen species (ROSs). Increasing the output power leads to higher ROSs production and higher degradation rates of emerging contaminants.
SEPARATION AND PURIFICATION TECHNOLOGY
(2024)
Article
Chemistry, Physical
Feng Li, Gao-Feng Han, Yunfei Bu, Shanshan Chen, Ishfaq Ahmad, Hu Young Jeong, Zhengping Fu, Yalin Lu, Jong-Beom Baek
Summary: The research demonstrates the critical role of active site interaction in the intrinsic activity of single atom catalysts during acidic hydrogen evolution catalysis. The improved active site interaction in PtSACs shows significantly enhanced intrinsic activity, surpassing commercial Pt/C and other reported outstanding catalysts. Theoretical calculations reveal that increasing interaction between single atom active sites can modify their electronic configurations and enhance hydrogen adsorption/desorption behaviors, responsible for the improved intrinsic activity towards hydrogen evolution catalysis.
Article
Chemistry, Physical
Yikui Zeng, Tan Li, Jinping Zhong, Huiyang Mao, Mingli Fu, Daiqi Ye, Yun Hu
Summary: Tubular, pie- and bread-shaped forms of Co3O4 with exposed {110}, {112} and {111} facets were compared for their photothermal catalytic performance and reaction pathways during methanol oxidation. The Co3O4 with exposed {1 1 0} facet exhibited the best performance, achieving 95% methanol conversion and 93% CO2 yield under solar irradiation. The {1 1 0} facet had a strong adsorption capacity for formaldehyde, facilitating its conversion to formate. The study demonstrated that the design of preferential exposed crystal facet can regulate the pathway of photothermal catalytic reaction and achieve efficient solar energy utilization.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2023)
Article
Chemistry, Physical
Ferran Planas, Michael J. McLeish, Fahmi Himo
Summary: Quantum chemical calculations were used to investigate the detailed reaction mechanism of MenD, revealing its role in the menaquinone biosynthesis pathway and its potential as a biocatalyst. The study also discussed the structure and role of the intermediate observed in X-ray structures.
Article
Biochemistry & Molecular Biology
Prabhat Ranjan, Brotati Chakraborty, Tanmoy Chakraborty
Summary: A detailed computational analysis is carried out for various acridine derivatives using conceptual density functional theory (CDFT). The study reveals that these compounds exhibit pronounced electron acceptor behavior in the excited state, and acridone has the highest HOMO-LUMO energy gap, indicating the feasibility of one-way electron transfer.
MOLECULAR DIVERSITY
(2023)
Correction
Biochemistry & Molecular Biology
C. Waszczak, P. Kerchev, P. Muhlenbock, F. A. Hoeberichts, K. Van der Kelen, A. Mhamdi, P. Willems, J. Denecker, R. P. Kumpf, G. Noctor, J. Messens, F. Van Breusegem
Article
Cell Biology
Christine Silvia Gibhardt, Sabrina Cappello, Rajesh Bhardwaj, Romana Schober, Sonja Agnes Kirsch, Zurine Bonilla del Rio, Stefan Gahbauer, Anna Bochicchio, Magdalena Sumanska, Christian Ickes, Ioana Stejerean-Todoran, Miso Mitkovski, Dalia Alansary, Xin Zhang, Aram Revazian, Marc Fahrner, Victoria Lunz, Irene Frischauf, Ting Luo, Daria Ezerina, Joris Messens, Vsevolod Vadimovich Belousov, Markus Hoth, Rainer Arnold Boeckmann, Matthias Albrecht Hediger, Rainer Schindl, Ivan Bogeski
Article
Biochemistry & Molecular Biology
Fernanda Lazzarotto, Khadija Wahni, Maiara Piovesana, Felipe Maraschin, Joris Messens, Marcia Margis-Pinheiro
Summary: The study identified a new peroxidase family APx-R as an ascorbate-independent heme peroxidase, targeted to plastids in plants. APx-R participates in antioxidant metabolism, promoting seed germination and affecting cellular development.
Article
Biochemistry & Molecular Biology
Leopold Thabault, Maxime Liberelle, Katarina Koruza, Esra Yildiz, Nicolas Joudiou, Joris Messens, Lucie Brisson, Johan Wouters, Pierre Sonveaux, Raphael Frederick
Summary: Despite initially being seen as a waste product, lactate is now recognized as a primary fuel in cancer cells, with LDHs playing a crucial role in lactate metabolism. This study identified and characterized a new cluster of interactions in the LDH tetrameric interface, leading to the development of peptide ligands that can disrupt tetrameric LDHs. These findings provide valuable insights and tools for potential pharmacological intervention in LDH tetramer destabilization.
JOURNAL OF BIOLOGICAL CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Stefan Hervo-Hansen, Casper Hojgaard, Kristoffer Enoe Johansson, Yong Wang, Khadija Wahni, David Young, Joris Messens, Kaare Teilum, Kresten Lindorff-Larsen, Jakob Rahr Winther
Summary: Researchers designed a simple system to investigate the interactions between charged residues in proteins, finding that partial burial of surface charges can shift pK(a) values and some residue pairs can form highly stable salt bridges. Experiments and simulations showed good agreement, providing a detailed mechanistic understanding of electrostatic interactions.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Immunology
Heather A. Parker, Nina Dickerhof, Lorna Forrester, Heath Ryburn, Leon Smyth, Joris Messens, Htin L. Aung, Gregory M Cook, Anthony J. Kettle, Mark B. Hampton
Summary: The study found that M. smegmatis can resist the HOCl produced inside neutrophil phagosomes, and the main reason may not be its main low-molecular-weight thiol. These findings provide new opportunities for research on how to enhance the destruction of pathogenic mycobacteria by the immune system.
JOURNAL OF IMMUNOLOGY
(2021)
Article
Biochemistry & Molecular Biology
Jesalyn Bolduc, Katarina Koruza, Ting Luo, Julia Malo Pueyo, Trung Nghia Vo, Daria Ezerina, Joris Messens
Summary: This review provides a tabulated overview of human and bacterial peroxiredoxins, focusing on structure, post-translational modifications, and protein-protein interactions. The study aims to understand the cellular operating power of Prdxs in both stress and non-stress conditions, utilizing various experimental techniques at cellular and atomic levels. Future research is needed to gain a clearer view on the specificities and functions of peroxiredoxins in different cellular contexts.
Article
Biochemistry & Molecular Biology
Trung Nghia Vo, Julia Malo Pueyo, Khadija Wahni, Jesalyn Bolduc, Joris Messens
Summary: The study reveals that cytosolic Prdx redox-relays can be organized in different ways, highlighting the differentiated roles of Prdx1 and Prdx2. Prdx1 interacts with ASK1 at elevated H2O2 concentrations, while Prdx2 interacts with STAT3.
Meeting Abstract
Biochemistry & Molecular Biology
Ting Luo, Trung Nghia Vo, Julia Malo Pueyo, Khadija Wahni, Jesalyn Bolduc, Daria Ezerina, Joris Messens
FREE RADICAL BIOLOGY AND MEDICINE
(2021)
Article
Multidisciplinary Sciences
Alexander I. Kostyuk, Maria-Armineh Tossounian, Anastasiya S. Panova, Marion Thauvin, Roman I. Raevskii, Daria Ezerina, Khadija Wahni, Inge Van Molle, Anastasia D. Sergeeva, Didier Vertommen, Andrey Yu. Gorokhovatsky, Mikhail S. Baranov, Sophie Vriz, Joris Messens, Dmitry S. Bilan, Vsevolod V. Belousov
Summary: In this study, we developed a fluorescent genetically encoded biosensor, Hypocrates, for the visualization of (pseudo) hypohalous acids and their derivatives. Hypocrates is ratiometric, reversible, and highly sensitive. By solving its X-ray structure, we revealed its sensing mechanism and successfully applied it in bacterial stress imaging and a zebrafish tail fin injury model.
NATURE COMMUNICATIONS
(2022)
Article
Biochemistry & Molecular Biology
Ting Luo, Julia Malo Pueyo, Khadija Wahni, Charlotte Yvanoff, Tamas Lazar, Sebastien Pyr dit Ruys, Didier Vertommen, Daria Ezerin, Joris Messens
Summary: Hydrogen peroxide acts as a signaling molecule by oxidizing cysteine thiols in proteins, and recent studies have shown the role of cytosolic peroxiredoxins in transmitting this oxidation to target proteins. Two thiol-disulphide independent in-cell trapping methods, BioID and crosslinker co-immunoprecipitation, coupled with mass spectrometry were used to identify interaction partners of Prdx2, with BioID proving to be a more reliable method. The study identified 13 interactors under elevated H2O2 conditions, including CSN5, and demonstrated the potential of BioID in identifying Prdxs interactors.
Article
Biochemistry & Molecular Biology
Manuel Johanns, Cyril Corbet, Roxane Jacobs, Melissa Drappier, Guido T. Bommer, Gaetan Herinckx, Didier Vertommen, Nicolas Tajeddine, David Young, Joris Messens, Olivier Feron, Gregory R. Steinberg, Louis Hue, Mark H. Rider
Summary: Pharmacological activation of AMPK is an attractive approach for the treatment of type 2 diabetes. This study investigated the effects of 991 and other direct AMPK activators on hepatic glucose production and found that 991 can inhibit gluconeogenesis independent of AMPK activity. The inhibition of glucose production by 991 may be explained by the inhibition of mitochondrial pyruvate uptake and inhibition of mitochondrial sn-glycerol-3-phosphate dehydrogenase-2.
BIOCHEMICAL JOURNAL
(2022)
Article
Biochemistry & Molecular Biology
Anna Caccamo, Felix Vega de Luna, Khadija Wahni, Alexander N. Volkov, Jonathan Przybyla-Toscano, Antonello Amelii, Alexandre Kriznik, Nicolas Rouhier, Joris Messens, Claire Remacle
Summary: Recent studies have identified a novel class of ascorbate peroxidases called APX-R, with a focus on APX2 from Chlamydomonas reinhardtii in this study. Experimental results indicate that APX2 exhibits peroxidase activity with guaiacol as an electron donor, along with the ability to bind copper and heme. Evidence suggests a potential interaction between APX2 and plastocyanin, highlighting the role of APX2 in regulating copper transfer to plastocyanin.
Article
Cell Biology
Hsu-Min Sung, Johanna Schott, Philipp Boss, Janina A. Lehmann, Marius Roland Hardt, Doris Lindner, Joris Messens, Ivan Bogeski, Uwe Ohler, Georg Stoecklin
Summary: This study reveals that nuclear speckles undergo significant reorganization under ribotoxic stress, leading to enhanced recruitment of factors required for splice-site recognition and activation of immediate early gene splicing. This reorganization is mediated by the stress-activated p38 MAPK pathway and coincides with splicing activation of pre-existing and newly synthesized pre-mRNAs.
JOURNAL OF CELL BIOLOGY
(2023)
Review
Physiology
Christine S. Gibhardt, Daria Ezerina, Hsu-Min Sung, Joris Messens, Ivan Bogeski
CURRENT OPINION IN PHYSIOLOGY
(2020)