Article
Multidisciplinary Sciences
Kulkarni Madhurima, Bodhisatwa Nandi, Sneha Munshi, Athi N. Naganathan, Ashok Sekhar
Summary: The structure of a thermally accessible excited state in equilibrium with the native ensemble of a bacterial transcriptional regulator CytR has been determined using multinuclear CEST NMR. Evidence from double resonance CEST experiments suggests that the excited state, which resembles the DNA-bound form of CytR, recognizes DNA through a folding-before-binding conformational selection pathway. The disorder-to-order regulatory switch in DNA recognition by natively disordered CytR operates through a dynamical variant of the lock-and-key mechanism.
Article
Chemistry, Physical
Yuxin Jiang, Hai-Feng Chen
Summary: Intrinsically disordered proteins (IDPs) play a crucial role in various human diseases. Molecular dynamics simulation is an important tool for studying the conformer distribution of IDPs, but its accuracy relies on the utilization of a precise force field. A recent study developed a CMAP optimized force field (ff03CMAP) that shows better performance in sampling diverse conformers for IDPs and stabilizing the conformers of ordered proteins compared to the ff03 force field.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Biophysics
Francesco Pesce, Estella A. Newcombe, Pernille Seiffert, Emil E. Tranchant, Johan G. Olsen, Christy R. Grace, Birthe B. Kragelund, Kresten Lindorff-Larsen
Summary: Diffusion measurements by pulsed-field gradient NMR and fluorescence correlation spectroscopy can be used to probe the hydrodynamic radius of proteins. To tackle the accuracy uncertainty issue in computing the hydrodynamic radius from atomic coordinates, conformational ensembles of intrinsically disordered proteins were built and compared with measurements of compaction. The Kirkwood-Riseman equation was found to provide the best description of the hydrodynamic radius probed by pulsed-field gradient NMR ex-periments.
BIOPHYSICAL JOURNAL
(2023)
Article
Chemistry, Physical
Pavithra M. Naullage, Mojtaba Haghighatlari, Ashley Namini, Joao M. C. Teixeira, Jie Li, Oufan Zhang, Claudiu C. Gradinaru, Julie D. Forman-Kay, Teresa Head-Gordon
Summary: This article introduces a computational framework for generating dynamic disordered ensembles consistent with NMR-derived dynamics parameters. The approach is validated using the unfolded state of the drkN SH3 domain, and the results show that the dynamic ensembles have better agreement with a wide range of experimental validation data.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Review
Chemistry, Multidisciplinary
Aldo R. Camacho-Zarco, Vincent Schnapka, Serafima Guseva, Anton Abyzov, Wiktor Adamski, Sigrid Milles, Malene Ringkjobing Jensen, Lukas Zidek, Nicola Salvi, Martin Blackledge
Summary: This review introduces the applications of nuclear magnetic resonance (NMR) in understanding the structure, dynamic behavior, and interaction trajectories of intrinsically disordered proteins. NMR provides ensemble averaged structural and dynamic parameters for each assigned resonance, revealing the importance of these parameters in the kinetics and thermodynamics of cellular and extracellular reactions. Furthermore, NMR can uncover the mechanistic basis of functional disordered molecular assemblies that are crucial for human health.
Review
Chemistry, Multidisciplinary
Aldo R. Camacho-Zarco, Vincent Schnapka, Serafima Guseva, Anton Abyzov, Wiktor Adamski, Sigrid Milles, Malene Ringkjobing Jensen, Lukas Zidek, Nicola Salvi, Martin Blackledge
Summary: Intrinsically disordered proteins play essential roles in cellular and extracellular biochemistry. Nuclear magnetic resonance is a powerful tool for studying their structural and dynamic behavior, providing insights into reaction kinetics and thermodynamics essential for function. Recent applications of NMR have helped uncover the mechanistic basis of functional disordered molecular assemblies important for human health.
Article
Biochemistry & Molecular Biology
Nicolas Palopoli, Julia Marchetti, Alexander M. Monzon, Diego J. Zea, Silvio C. E. Tosatto, Maria S. Fornasari, Gustavo Parisi
Summary: This study reveals that intrinsically disordered proteins (IDPs) evolve under strong site-specific evolutionary rate heterogeneity, mainly due to different constraints from their inter-residue contacts. Evolutionary rate profiles correlate with the experimentally observed conformational diversity, allowing the description of different conformational patterns possibly related to their structure-function relationships.
JOURNAL OF MOLECULAR BIOLOGY
(2021)
Article
Biochemistry & Molecular Biology
Jaka Kragelj, Rania Dumarieh, Yiling Xiao, Kendra K. K. Frederick
Summary: Frozen proteins at cryogenic temperatures can provide detailed conformational restraints for DNP MAS NMR studies. Using peak shapes, conformational features of individual conformers in the ensemble can be assigned through simulation. This has important implications for studying proteins with intrinsically disordered regions in living cells.
Article
Biology
Utsab R. Shrestha, Jeremy C. Smith, Loukas Petridis
Summary: The study demonstrates that enhancing the sampling using Hamiltonian replica exchange molecular simulation (HREMD) leads to accurate unbiased ensembles of intrinsically disordered proteins. Standard molecular simulation cannot reproduce small-angle scattering data as well as HREMD, highlighting the utility of the suggested approach.
COMMUNICATIONS BIOLOGY
(2021)
Article
Chemistry, Multidisciplinary
Sergey L. L. Sedinkin, Daniel Burns, Divyanshu Shukla, Davit A. A. Potoyan, Vincenzo Venditti
Summary: Combining structural modeling, molecular dynamics simulations, and NMR data, the spatial domain organization of a bacterial enzyme was characterized, revealing the effect of temperature on its conformational changes. This methodology can be applied to study the structure and dynamics of other multidomain proteins.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Biochemistry & Molecular Biology
Hamidreza Ghafouri, Tamas Lazar, Alessio Del Conte, Luiggi G. Tenorio Ku, Silvio C. E. PED Consortium, Peter Tompa, Silvio C. E. Tosatto, Alexander Miguel Monzon
Summary: The Protein Ensemble Database is a primary resource for storing structural ensembles of intrinsically disordered proteins. The updated version reflects advancements in the field and includes new features to improve the accessibility and usability of the database.
NUCLEIC ACIDS RESEARCH
(2023)
Article
Chemistry, Multidisciplinary
Martin D. Gelenter, Ad Bax
Summary: Post-translational modifications are commonly found in eukaryotic proteomes. However, these modifications are rarely studied using NMR in eukaryotic proteins, which are usually produced in E. coli through recombinant expression. The native C-terminal amide of melittin, a major peptide in honey bee venom, significantly affects its structure and dynamics. This study presents a method to produce isotopically labeled native melittin through recombinant expression and chemical amidation. It also confirms the accuracy of structural models generated by AlphaFold-Multimer using experimental residual dipolar couplings.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Physics, Fluids & Plasmas
Jonathan Asher Pachter, Ken A. Dill
Summary: Important models in nonequilibrium statistical physics often make use of a commonly used, but frequently overlooked, near-equilibrium approximation. However, this approximation fails to hold in far-from-equilibrium systems. A more principled approach would involve deriving corrections for rate fluctuations from an underlying dynamical model, rather than assuming a particular form. Applying maximum caliber as the underlying principle, we derive such corrections for non-equilibrium processes, particularly important for heavily driven systems.
Article
Chemistry, Physical
Rajeswari Appadurai, Jaya Krishna Koneru, Massimiliano Bonomi, Paul Robustelli, Anand Srivastava
Summary: In this study, t-SNE technique is used to cluster the conformations of intrinsically disordered proteins (IDPs) and visualize the conformational heterogeneity. The conformations of two disordered proteins, Aβ42 and α-synuclein, in their APO states and when bound to small molecule ligands are analyzed, revealing ordered substates within the IDP ensembles and providing insights into the structural and mechanistic aspects of IDP ligand binding. t-SNE projections preserve local neighborhood information, providing interpretable visualizations of conformational heterogeneity within each ensemble and allowing the quantification of cluster populations and their relative shifts upon ligand binding.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Biochemistry & Molecular Biology
Bankala Krishnarjuna, Thirupathi Ravula, Edgar M. Faison, Marco Tonelli, Qi Zhang, Ayyalusamy Ramamoorthy
Summary: In this study, polymer-based nanodiscs were used to measure RDCs from nucleic acids. The nanodiscs were characterized and their alignment stability was confirmed. RDCs from a labeled nucleic acid molecule were successfully measured using the aligned nanodiscs. This demonstrates the potential of SMA-EA-based lipid-nanodiscs for structural and dynamical studies of nucleic acids.
Article
Chemistry, Medicinal
Ines Gonzalez-Gil, Debora Zian, Henar Vazquez-Villa, Gloria Hernandez-Torres, R. Fernando Martinez, Nora Khiar-Fernandez, Richard Rivera, Yasuyuki Kihara, Isabel Devesa, Sakthikumar Mathivanan, Cristina Rosell del Valle, Emma Zambrana-Infantes, Maria Puigdomenech, Giovanni Cincilla, Melchor Sanchez-Martinez, Fernando Rodriguez de Fonseca, Antonio Ferrer-Montiel, Jerold Chun, Ruben Lopez-Vales, Maria L. Lopez-Rodriguez, Silvia Ortega-Gutierrez
JOURNAL OF MEDICINAL CHEMISTRY
(2020)
Article
Biochemistry & Molecular Biology
Laura Llorach-Pares, Ened Rodriguez-Urgelles, Alfons Nonell-Canals, Jordi Alberch, Conxita Avila, Melchor Sanchez-Martinez, Albert Giralt
Article
Multidisciplinary Sciences
Sarju Adhikari, Ramon Crehuet, Josep M. Anglada, Joseph S. Francisco, Yu Xia
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2020)
Article
Biochemical Research Methods
Giulio Tesei, Joao M. Martins, Micha B. A. Kunze, Yong Wang, Ramon Crehuet, Kresten Lindorff-Larsen
Summary: DEER-PREdict is a software program designed to predict distance distributions and relaxation enhancement rates of proteins from ensembles of protein conformations. It efficiently operates on large conformational ensembles, with demonstrated performance and accuracy in experimentally characterized protein systems such as HIV-1 protease and T4 Lysozyme. The open-source program combines molecular modeling and simulations with experiments to provide useful tools for interpreting experimental results and validating molecular models of flexible proteins.
PLOS COMPUTATIONAL BIOLOGY
(2021)
Article
Polymer Science
Agusti Emperador, Ramon Crehuet, Elvira Guardia
Summary: The study found that TIP4P/2005 is the only water model that accurately simulates the fast association/dissociation dynamics of ubiquitin protein and accurately identifies its binding surface, highlighting the critical role of water models in describing protein self-association processes.
Article
Biochemistry & Molecular Biology
Anders Lonstrup Hansen, Johanna M. Koivisto, Signe Simonsen, Zehui Dong, Ramon Crehuet, Dennis K. Hansen, Martin Willemoes
Summary: The study identified the importance of Asp-682 and a conserved water molecule in the activation of the catalytic nucleophile in endo-alpha-N-acetylgalactosaminidase EngBF. Mutagenesis experiments showed that His-685, His-718, and the catalytic water molecule are also crucial for catalytic activity.
Article
Chemistry, Medicinal
Laura Llorach-Pares, Alfons Nonell-Canals, Conxita Avila, Melchor Sanchez-Martinez
Summary: Computer-aided drug design techniques can be applied to the study of marine natural products, unlocking their therapeutic potential, reducing the amount of natural products required, and simplifying the research process.
Article
Biochemistry & Molecular Biology
Thomas Senage, Anu Paul, Thierry Le Tourneau, Imen Fellah-Hebia, Marta Vadori, Salam Bashir, Manuel Galinanes, Tomaso Bottio, Gino Gerosa, Arturo Evangelista, Luigi P. Badano, Alberto Nassi, Cristina Costa, Galli Cesare, Rizwan A. Manji, Caroline Cueff de Monchy, Nicolas Piriou, Romain Capoulade, Jean-Michel Serfaty, Guillaume Guimbretiere, Etienne Dantan, Alejandro Ruiz-Majoral, Guenola Coste du Fou, Shani Leviatan Ben-Arye, Liana Govani, Sharon Yehuda, Shirley Bachar Abramovitch, Ron Amon, Eliran Moshe Reuven, Yafit Atiya-Nasagi, Hai Yu, Laura Iop, Kelly Casos, Sebastian G. Kuguel, Arnau Blasco-Lucas, Eduard Permanyer, Fabrizio Sbraga, Roger Llatjos, Gabriel Moreno-Gonzalez, Melchor Sanchez-Martinez, Michael E. Breimer, Jan Holgersson, Susann Teneberg, Marta Pascual-Gilabert, Alfons Nonell-Canals, Yasuhiro Takeuchi, Xi Chen, Rafael Manez, Jean-Christian Roussel, Jean-Paul Soulillou, Emanuele Cozzi, Vered Padler-Karavani
Summary: In a large cohort of patients who underwent aortic valve replacement, antibody responses to glycans present in bioprosthetic heart valves, notably galactose-alpha 1,3-galactose and N-glycolylneuraminic acid, were implicated in valve calcification and deterioration. It was found that antibodies against xenoantigens galactose-alpha 1,3-galactose and N-glycolylneuraminic acid could mediate the deterioration of bioprosthetic heart valves through calcification. Results suggest that BHVs manufactured using donor tissues deficient in these antigens may have improved durability.
Article
Multidisciplinary Sciences
Giulio Tesei, Thea K. Schulze, Ramon Crehuet, Kresten Lindorff-Larsen
Summary: Researchers have found that many intrinsically disordered proteins (IDPs) can participate in the formation of membraneless organelles in the cell. Investigating the phase behavior of IDPs through molecular simulations requires an accurate description of intramolecular and intermolecular interactions. By developing a coarse-grained model based on experimental data, the model accurately reproduces the conformational propensities of IDPs.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2021)
Article
Biology
Nicolai Tidemand Johansen, Marta Bonaccorsi, Tone Bengtsen, Andreas Haahr Larsen, Frederik Gronbaek Tidemand, Martin Cramer Pedersen, Pie Huda, Jens Berndtsson, Tamim Darwish, Nageshewar Rao Yepuri, Anne Martel, Thomas Gunther Pomorski, Andrea Bertarello, Mark Sansom, Mikaela Rapp, Ramon Crehuet, Tobias Schubeis, Kresten Lindorff-Larsen, Guido Pintacuda, Lise Arleth
Summary: This study investigates the conformation and dynamic behavior of the Mg2+ channel CorA using small-angle neutron scattering, molecular dynamics simulations, and solid-state nuclear magnetic resonance spectroscopy. The researchers find that CorA undergoes conformational equilibria between multiple states and that conducting states become more populated in the absence of Mg2+. These findings are crucial for understanding the functional regulation of CorA.
Article
Chemistry, Medicinal
Nora Khiar-Fernandez, Debora Zian, Henar Vazquez-Villa, R. Fernando Martinez, Andrea Escobar-Pena, Roman Foronda-Sainz, Manisha Ray, Maria Puigdomenech-Poch, Giovanni Cincilla, Melchor Sanchez-Martinez, Yasuyuki Kihara, Jerold Chun, Ruben Lopez-Vales, Maria L. Lopez-Rodriguez, Silvia Ortega-Gutierrez
Summary: Spinal cord injuries permanently disrupt spinal connectivity and cause neurological disabilities. Current treatments are limited, so inhibiting the LPA(2) receptor has emerged as a potential therapeutic strategy for reducing SCI-associated damage. A new series of LPA(2) antagonists, including compound 54 (UCM-14216), showed efficacy in an in vivo mouse model, confirming the potential of LPA(2) inhibition for treating SCI.
JOURNAL OF MEDICINAL CHEMISTRY
(2022)
Correction
Multidisciplinary Sciences
Kerry Blair, Muhammad Tehseen, Vlad-Stefan Raducanu, Taha Shahid, Claudia Lancey, Fahad Rashid, Ramon Crehuet, Samir M. Hamdan, Alfredo De Biasio
NATURE COMMUNICATIONS
(2023)
Article
Multidisciplinary Sciences
Kerry Blair, Muhammad Tehseen, Vlad-Stefan Raducanu, Taha Shahid, Claudia Lancey, Fahad Rashid, Ramon Crehuet, Samir M. Hamdan, Alfredo De Biasio
Summary: Using cryo-EM structures and functional assays, we have discovered the mechanism of action of DNA Ligase 1 (Lig1) and the sliding clamp PCNA in lagging strand synthesis. Lig1 recruits PCNA to nicked DNA using specific PCNA-interacting motifs, and facilitates substrate handoff from FEN1 for ligation. Additionally, PCNA forms a defined complex with FEN1 and nicked DNA, and recruits Lig1 for DNA transfer.
NATURE COMMUNICATIONS
(2022)
Article
Chemistry, Medicinal
Javier Garcia-Carceles, Henar Vazquez-Villa, Jose Brea, David Ladron de Guevara-Miranda, Giovanni Cincilla, Melchor Sanchez-Martinez, Anabel Sanchez-Merino, Sergio Algar, Maria Teresa de los Frailes, Richard S. Roberts, Juan A. Ballesteros, Fernando Rodriguez de Fonseca, Bellinda Benhamu, Maria Loza, Maria L. Lopez-Rodriguez
Summary: The development of tolerance caused by dopamine replacement and therapeutic drawbacks of dopaminergic receptors activation highlight the urgent need for a safe and effective treatment for Parkinson's disease. Compound 26, a new synthetic compound designed as a selective modulator of D-1 receptor, demonstrates dose-dependent increase in dopamine's maximal effect in human and mouse D-1 receptors, while being inactive in the absence of dopamine. It shows subtype selectivity and low binding competition with orthosteric ligands. Compound 26 enhances cocaine-induced locomotion and L-DOPA recovery of locomotor activity in reserpinized mice, suggesting its potential as a positive allosteric modulator for Parkinson's disease.
JOURNAL OF MEDICINAL CHEMISTRY
(2022)
Article
Cell Biology
Elisabet Cuyas, Juan Gumuzio, Jesus Lozano-Sanchez, Antonio Segura-Carretero, Sara Verdura, Joaquim Bosch-Barrera, Begona Martin-Castillo, Alfons Nonell-Canals, Amadeu Llebaria, Silvia Cabello, Carme Serra, Melchor Sanchez-Martinez, Angel G. Martin, Javier A. Menendez
Article
Chemistry, Physical
Sergey Yu. Ketkov, Sheng-Yuan Tzeng, Elena A. Rychagova, Anton N. Lukoyanov, Wen-Bih Tzeng
Summary: Metallocenes, including methylcobaltocene, play important roles in various fields of chemistry. The ionization energy and vibrational structure of (Cp ')(Cp)Co can be influenced by introducing methyl substituents. The mass-analyzed threshold ionization spectrum and DFT calculations provide accurate information about the properties and transformations of (Cp ')(Cp)Co.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Review
Chemistry, Physical
Qifeng Mu, Jian Hu
Summary: Polymer mechanochemistry has experienced a renaissance due to the rapid development of mechanophores and principles governing mechanochemical transduction or material strengthening. It has not only provided fundamental guidelines for converting mechanical energy into chemical output, but also found applications in engineering and smart devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Da Hye Yang, Francesco Ricci, Fredrik L. Nordstrom, Na Li
Summary: Through systematic evaluation of the oiling-out behavior of procaine, we identified both stable and metastable liquid-liquid phase separation, and established phase diagrams to assist in rational selection of crystallization strategies.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Vikki Anand Varma, Simmie Jaglan, Mohd Yasir Khan, Sujin B. Babu
Summary: Designing engineering structures like nanocages, shells, and containers through self-assembly of colloids is a challenging problem. This work proposes a simple model for the subunit, which leads to the formation of monodispersed spherical cages or containers. The model with only one control parameter can be used to design cages with the desired radius.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Hainan Jiang, Yaolong He, Xiaolin Li, Zhiyao Jin, Huijie Yu, Dawei Li
Summary: The cycling lifespan and coulombic efficiency of lithium-ion batteries are crucial for high C-rate applications. The Li-ion concentration plays a crucial role in determining the mechanical integrity and structural stability of electrodes. This study focuses on graphite as the working electrode and establishes an experimental system to investigate the mechanical properties of composite graphite electrode at different C-rates. Considering the effect of Li-ion concentration in stress analysis is found to be significant.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Zhiye Wang, Yunchuan Li, Mingjun Sun
Summary: This study investigates the influence of intramolecular pi-pi interactions on the electronic transport capabilities of molecules. By designing and analyzing three pi-conjugated molecules, the researchers observe that different pi-conjugated structures have varying effects on electron transport. The findings provide a theoretical foundation for designing single-molecule electronic devices with multiple electron channels based on intramolecular pi-pi interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Yuandong Xu, Haoyang Feng, Chaoyang Dong, Yuqing Yang, Meng Zhou, Yajun Wei, Hui Guo, Yaqing Wei, Jishan Su, Yingying Ben, Xia Zhang
Summary: Hollow MoS2 cubes and spheres were successfully synthesized using a one-step hydrothermal method with the hard template method. The hollow MoS2 cubes exhibited higher specific capacitance and energy density compared to the hollow MoS2 spheres. The symmetrical supercapacitors assembled with these hollow structures showed good performance and high capacity retention after multiple cycles. These findings suggest that controlling the pore structure and surface characteristics of MoS2 is crucial for enhancing its electrochemical properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Ainhoa Oliden-Sanchez, Rebeca Sola-Llano, Joaquin Perez-Pariente, Luis Gomez-Hortiguela, Virginia Martinez-Martinez
Summary: The combination of photoactive molecules and inorganic structures is important for the development of advanced materials in optics. In this study, bulky dyes were successfully encapsulated in a zeolitic framework, resulting in emission throughout the visible spectrum.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Miaomiao Zhang, Cunyuan Pei, Qiqi Xiang, Lintao Liu, Zhongxu Dai, Huijuan Ma, Shibing Ni
Summary: The design of a solid electrolyte interphase (SEI) plays a crucial role in improving the electrochemical performance of anode materials. In this study, lithium difluoro(oxalate)borate (LiDFOB) is used as an electrolyte additive to form a protective SEI film on Li3VO4 (LVO) anodes. The addition of LiDFOB results in a dense, uniform, stable, and LiF-richer SEI, which enhances the Li-ion storage kinetics. The generated SEI also prevents further decomposition of the electrolyte and maintains the morphology of LVO anodes during charge/discharge processes. This work demonstrates the effectiveness of LiDFOB as a multi-functional additive for LiPF6 electrolytes and provides insights into SEI construction for high-performance LVO anodes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
B. V. Andryushechkin, T. V. Pavlova, V. M. Shevlyuga
Summary: The atomic structure of the Ag(111)-p(4 x 4)-O phase was reexamined and two phases with the same periodicity were discovered. It was demonstrated that the accepted Ag6 model is incompatible with high-resolution oxygen-sensitive STM images.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
S. L. Romo-Avila, D. Marquez-Ruiz, R. A. Guirado-Lopez
Summary: In this study, we used density functional theory (DFT) calculations to investigate the interaction between model graphene oxide (GO) nanostructures and chlorine monoxide ClO. We aimed to understand the role of this highly oxidizing species in breaking C-C bonds and forming significant holes on GO sheets. Our results showed that C-C bonds in a single graphene oxide sheet can be broken through a simple mechanism involving the dissociation of two chemically attached ClO molecules. The formation of carbonyl groups and holes on the GO surface was also observed. This study provides important insights into the degradation of carbon nanotubes and the stability of GO during the myeloperoxidase (MPO) catalytic cycle.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Alberto Garcia-Fernandez, Birgit Kammlander, Stefania Riva, Hakan Rensmo, Ute B. Cappel
Summary: In this study, the X-ray stability of five different lead halide perovskite compositions (MAPbI3, MAPbCl3, MAPbBr3, FAPbBr3, CsPbBr3) was investigated using photoelectron spectroscopy. Different degradation mechanisms and resistance to X-ray were observed depending on the crystal composition. Overall, perovskite compositions based on the MA+ cation were found to be less stable than those based on FA+ or Cs+. Metallic lead formation was most easily observed in the chloride perovskite, followed by bromide, and very little in MAPbI3. Multiple degradation processes were identified for the bromide compositions, including ion migration, formation of volatile and solid products, as well as metallic lead. CsBr was formed as a solid degradation product on the surface of CsPbBr3.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Timofei Rostilov, Vadim Ziborov, Alexander Dolgoborodov, Mikhail Kuskov
Summary: The shock-loading behavior of nanomaterials is investigated in this study. It is found that shock compaction waves exhibit a distinct two-step structure, with the formation of faster precursor waves that travel ahead of the main compaction waves. The complexity of the shock Hugoniot curve of the tested nanomaterial is described, and the effect of initial porosity on the compressed states is demonstrated.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Sergey S. Nikitin, Alexander D. Koryakov, Elizaveta A. Antipinskaya, Alexey A. Markov, Mikhail V. Patrakeev
Summary: The stability of La1/3Sr2/3Fe1-xMnxO3-delta, a perovskite-type oxide, under reducing conditions is dependent on the manganese content. Increasing the manganese content leads to a decrease in stability. The behavior of iron and manganese in the oxide shows distinct differences, which can be attributed to the difference in the enthalpy of oxidation reactions. Additionally, the change in the La/Sr ratio affects the concentration of iron and manganese ions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Mosayeb Naseri, Shirin Amirian, Mehrdad Faraji, Mohammad Abdur Rashid, Maicon Pierre Lourenco, Venkataraman Thangadurai, D. R. Salahub
Summary: Inspired by the successful transfer of freestanding ultrathin films of SrTiO3 and BiFeO3, this study assessed the structural stability and investigated the electronic, optical, and thermoelectric properties of a group of two-dimensional perovskite-type materials called perovskenes. The findings revealed that these materials are wide bandgap semiconductors with potential application in UV shielding. Moreover, they exhibit better electrical and thermal conductivity at high temperatures, enabling efficient power generation in thermoelectric devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
