Article
Chemistry, Physical
Maria Queralt-Martin, Jose J. Perez-Grau, Laidy M. Alvero Gonzalez, D. Aurora Perini, Javier Cervera, Vicente M. Aguilella, Antonio Alcaraz
Summary: Ion permeation across nanoscopic structures differs considerably from microfluidics due to steric constraints, transformed solvent properties, and charge-regulation effects. Little is known about nanofluidics in moderately concentrated solutions, which are important for industrial applications. Our study shows that nanoconfinement triggers biphasic concentration patterns in ion transport properties, revealing the contributions of ion-ion correlations and ion-surface interactions.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Biochemistry & Molecular Biology
Ravikumar Reddi, Kimberly Matulef, Erika Riederer, Pierre Moenne-Loccoz, Francis Valiyaveetil
Summary: Regulation of ion conduction through the pore of a K+ channel involves coordinated action of the activation gate and inactivation gate, with the W67F mutant of the KcsA channel showing reduced inactivation and enhanced activation rate. Structural studies provide insights into the allosteric pathway and highlight the importance of ion occupancy at the S2 site for channel inactivation.
JOURNAL OF MOLECULAR BIOLOGY
(2021)
Article
Biochemistry & Molecular Biology
Irena Roterman, Katarzyna Stapor, Piotr Fabian, Leszek Konieczny, Mateusz Banach
Summary: The water environment influences the activity of biological processes, with membrane proteins experiencing a change in hydrophobicity distribution when transitioning from a polar to a hydrophobic environment. The fuzzy oil drop model is utilized to interpret the structure of membrane proteins and describe both positive and negative cases involving protein behavior in different environments.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Electrochemistry
M. Landstorfer, R. Mueller
Summary: The dielectric susceptibility x is an elementary quantity in electrochemical double layers, and its dependency on salt concentration and electric fields affects the behavior of the system. If x is a function of species concentrations and electric field, the model equations need to be generalized. Concentration and field dependent x can significantly change the width of the boundary layer and the distribution of ion concentrations.
ELECTROCHIMICA ACTA
(2022)
Article
Multidisciplinary Sciences
Xiao Tao, Chen Zhao, Roderick MacKinnon
Summary: Traditional methods for determining the structure of integral membrane proteins involve using detergents or polymers to extract them from cell membranes. However, in this study, we demonstrate a new approach of isolating and determining the structure of proteins in membrane vesicles derived directly from cells. Using this method, we were able to determine the structures of the ion channel Slo1 from both total cell membranes and cell plasma membranes at high resolutions. The results provide insights into the stability and interactions of the Slo1 channel in the plasma membrane environment, as well as uncovering previously unresolved regions and additional ion binding sites.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2023)
Article
Chemistry, Physical
Yang Liu, Zhengkai Tu, Siew Hwa Chan
Summary: This paper investigates the importance of water management in proton exchange membrane fuel cells (PEMFC) and demonstrates improved performance by utilizing dual ejector-based recirculation. The results show that increasing operating pressure significantly enhances the power density of PEMFC. Additionally, an optimization strategy integrating PEMFC operating conditions is proposed to ensure stability and lifespan of the performance.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Multidisciplinary
Daniel Ryan Barden, Harish Vashisth
Summary: The study investigates water dynamics in PAP channels embedded in biological and biomimetic membranes using molecular dynamics simulations, revealing that water follows single file transport in the channel and correlates with the number of hydrogen bonding sites within the channel.
FRONTIERS IN CHEMISTRY
(2021)
Article
Cell Biology
Lorena Varela, Alex C. Hendry, Joseph Cassar, Ruben Martin-Escolano, Diego Cantoni, Felipe Ossa, John C. Edwards, Vahitha Abdul-Salam, Jose L. Ortega-Roldan
Summary: The chloride intracellular channel (CLIC) protein family, characterized by the unique property of altering its structure from a soluble form to a membrane-bound chloride channel, plays important biological roles. In this study, it was found that intracellular Zn2+ release acts as a trigger for CLIC1 activation and membrane insertion. Specific binding to Zn2+ induces membrane association and enhances chloride efflux in a pH-dependent manner.
JOURNAL OF CELL SCIENCE
(2022)
Article
Chemistry, Analytical
Detlef Lazik
Summary: A membrane-based humidity sensor (MHS) can measure the relative humidity (RH) in soil, providing important information for irrigation or forest fire prevention. Research has shown that MHS exhibits a specific response under humid conditions, which opens up new possibilities for detecting liquid water.
Review
Plant Sciences
Caitlin S. Byrt, Rose Y. Zhang, Isobel Magrath, Kai Xun Chan, Annamaria De Rosa, Samantha McGaughey
Summary: Maintenance of optimal leaf tissue humidity is vital for plant productivity and food security. The regulation of water and solute flux across plant cell membranes, influenced by aquaporin proteins, is crucial for achieving this optimal humidity. However, understanding the dynamics of aquaporin regulation and their influence on leaf cell solute flux and humidity remains challenging.
FRONTIERS IN PLANT SCIENCE
(2023)
Article
Engineering, Chemical
Hongling Lan, Pengfei Li, Hao Wang, Ming Wang, Chi Jiang, Yingfei Hou, Peng Li, Q. Jason Niu
Summary: This study developed a high-performance NF membrane by constructing a gelatin scaffold with a thickness over 100 nm on a polysulfone substrate, which improved the permeability and selectivity of NF membranes by affecting the diffusion rate in the IP process. The resulting NF membrane showed significantly enhanced permeability and selectivity compared to controlled membranes.
SEPARATION AND PURIFICATION TECHNOLOGY
(2021)
Article
Biology
Chao Qi, Silvia Acosta Gutierrez, Pia Lavriha, Alaa Othman, Diego Lopez-Pigozzi, Erva Bayraktar, Dina Schuster, Paola Picotti, Nicola Zamboni, Mario Bortolozzi, Francesco Luigi Gervasio, Volodymyr M. Korkhov
Summary: In this study, the structure of a human Cx43 GJC was determined using cryo-EM and single particle analysis. The pore region of Cx43 GJC was found to have lipid-like densities, and a previously undescribed conformation was discovered on the cytosolic side of the pore. Molecular dynamics simulations revealed the channel properties of Cx43. The captured states of Cx43 were consistent with a closed state.
Article
Green & Sustainable Science & Technology
Yulin Wang, Han Wang, Guozhuo Wang, Hua Li, Yulong Zhao, Wei He
Summary: A reasonable design of flow channel is crucial for enhancing the performance of a fuel cell. This paper introduces newly designed baffles on a cathode flow channel to improve water droplet drainage ability. The results show that increasing the baffle height and number can shorten water droplet drainage time and reduce pressure drop. Moreover, an optimal non-uniform layout of baffles along the channel can further enhance the drainage performance.
Article
Engineering, Chemical
Ritwick Kali, Erha Andini, Scott T. Milner
Summary: This research was inspired by nature's design of pore proteins and focused on using synthetic pore molecules in self-assembled amphiphilic block copolymer membranes to enhance the efficiency of reverse osmosis membranes for increased global fresh water supply. By simulating PB-PEO bilayers containing PAP5 channels, the study aimed to maximize water mobility and achieved a water diffusivity comparable to the best experimentally reported result, emphasizing the importance of matching bilayer thickness to pore dimensions and having a hydrophilic block long enough to prevent pore clogging.
JOURNAL OF MEMBRANE SCIENCE
(2021)
Article
Engineering, Chemical
Dong Han, Xiaorui Jin, Yeming Zhai, Xuming Bai, Yongan Yang, Huchao Li, Deyang Ji, Tiantian Gao, Kai-Ge Zhou
Summary: This study investigates the relationship between the relaxation process and separation performance of 2D alcohol-water separation membranes using in-operando dielectric study. The results indicate that the dielectric relaxation process can serve as an indicator of the membranes' separation performance. Furthermore, the slowing down of the relaxation process due to the electric field around the cations indicates lower water permeance and separation factor. Monitoring the dielectric process offers insights into interlayered molecular states and transport, providing a new avenue for the rational design of 2D selective membranes for alcohol-water separation.
SEPARATION AND PURIFICATION TECHNOLOGY
(2023)
Article
Biochemistry & Molecular Biology
Marcel Aguilella-Arzo, Vicente M. Aguilella
Summary: The study found that the interaction between neutral polyethylene glycol (PEG) molecules of different molecular weights and the charged residues of the alpha-hemolysin channel secreted by Staphylococcus aureus depends on the charge state of the channel, requiring corrections to PEG-sizing techniques.
Article
Cell Biology
William M. Rosencrans, Vicente M. Aguilella, Tatiana K. Rostovtseva, Sergey M. Bezrukov
Summary: The study reveals that αSyn can reverse the selectivity of VDAC for calcium ions, leading to increased calcium flux in the blocked state. Additionally, it is shown that VDAC3 exhibits the highest calcium permeability among the isoforms, indicating isoform-specific physiological functions. Mutations in the purported calcium binding site of VDAC1 do not have a measurable effect, suggesting VDAC's involvement in calcium signaling and a new regulatory role of αSyn with implications for PD-associated mitochondrial dysfunction.
Article
Biochemistry & Molecular Biology
Marco Colombini, Kevin Barnes, Kai-Ti Chang, Muhsin H. Younis, Vicente M. Aguilella
Summary: Gram-negative bacteria have a variety of channel-forming proteins in their outer membrane, some of which show voltage dependence. Triplin, a trimeric channel former, has steep voltage dependence and high inter-subunit cooperativity. Detailed molecular insights into these unusual properties have been obtained at the single-molecule level.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Chemistry, Physical
Maria Queralt-Martin, Jose J. Perez-Grau, Laidy M. Alvero Gonzalez, D. Aurora Perini, Javier Cervera, Vicente M. Aguilella, Antonio Alcaraz
Summary: Ion permeation across nanoscopic structures differs considerably from microfluidics due to steric constraints, transformed solvent properties, and charge-regulation effects. Little is known about nanofluidics in moderately concentrated solutions, which are important for industrial applications. Our study shows that nanoconfinement triggers biphasic concentration patterns in ion transport properties, revealing the contributions of ion-ion correlations and ion-surface interactions.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
D. Aurora Perini, Elisa Parra-Ortiz, Inmaculada Varo, Maria Queralt-Martin, Martin Malmsten, Antonio Alcaraz
Summary: The interaction between nanoplastics and phospholipid membranes can affect membrane integrity and lead to toxic effects.
Article
Virology
Wahyu Surya, Maria Queralt-Martin, Yuguang Mu, Vicente M. Aguilella, Jaume Torres
Summary: The accessory protein 7b of SARS-CoV-2 is involved in virus-host interactions and has been hypothesized to form ion channels. However, our study shows that while 7b forms various oligomers, they do not function as bona fide ion channels. Disulfide-linked dimers are not essential for tetramer formation.
Article
Biology
Amaia Gonzalez-Magana, Jon Altuna, Maria Queralt-Martin, Eneko Largo, Carmen Velazquez, Itxaso Montanchez, Patricia Bernal, Antonio Alcaraz, David Albesa-Jove
Summary: This study reveals the molecular mechanism of Tse5-CT, the toxic product of the Pseudomonas aeruginosa T6SS. Tse5-CT is a pore-forming toxin that depolarizes the bacterial membrane, leading to bacterial death. This finding highlights the importance of membrane depolarization as a competitive strategy in polymicrobial environments.
COMMUNICATIONS BIOLOGY
(2022)
Article
Biochemistry & Molecular Biology
Aurelio J. Dregni, Matthew J. McKay, Wahyu Surya, Maria Queralt-Martin, Joao Medeiros-Silva, Harrison K. Wang, Vicente Aguilella, Jaume Torres, Mei Hong
Summary: The E protein of SARS-CoV-2 forms a pentameric ion channel in the ERGIC membrane of the infected cell. The cytoplasmic domain of the protein plays a role in virus pathogenicity and assembly. Solid-state NMR analysis revealed that the cytoplasmic domain adopts a β-sheet conformation and forms an umbrella-shaped bundle. The structure of the cytoplasmic domain may be influenced by the concentration of the protein in lipid bilayers.
JOURNAL OF MOLECULAR BIOLOGY
(2023)
Article
Biochemistry & Molecular Biology
Wahyu Surya, Ernesto Tavares-Neto, Andrea Sanchis, Maria Queralt-Martin, Antonio Alcaraz, Jaume Torres, Vicente M. Aguilella
Summary: This study discusses the claim that the E protein in coronaviruses forms cation-selective channels, but found that the selectivity of these channels is very mild and depends on the lipid environment. The study also found no evidence that the E protein forms specific calcium channels or requires specific conditions for activation.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Physical
Shafi Ullah, Hanif Ullah, Samuel Gallego Parra, Andreu Andrio, Bernabe Mari, Vicente Compan
Summary: Tin disulfide doped with chromium (Sn1-xCrxS2) powders were synthesized using a low-cost hydrothermal technique. The prepared samples maintained the hexagonal structure and showed improved homogeneity and smaller particle sizes with increased chromium doping. The Cr-doped SnS2 samples exhibited lower optical bandgap energy and superior conductivity performance, indicating their potential for use in photovoltaic applications.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Biochemistry & Molecular Biology
Laidy M. Alvero-Gonzalez, D. Aurora Perini, Maria Queralt-Martin, Alex Peralvarez-Marin, Clara Vinas, Antonio Alcaraz
Summary: DynA is an endogenous neuropeptide that has non-opioid pathophysiological properties and can induce cell permeability similar to cell-penetrating peptides. The interaction of DynA with cellular membrane is modulated by lipid charge distribution, enabling passive ionic transport via membrane remodeling and pore formation, as well as peptide direct internalization independent of cellular transduction pathways.
BIOELECTROCHEMISTRY
(2023)
Article
Materials Science, Biomaterials
Miquel Nuez-Martinez, Maria Queralt-Martin, Amanda Munoz-Juan, Vicente M. Aguilella, Anna Laromaine, Francesc Teixidor, Clara Vinas, Catarina G. Pinto, Teresa Pinheiro, Joana F. Guerreiro, Filipa Mendes, Catarina Roma-Rodrigues, Pedro Baptista, Alexandra R. Fernandes, Srecko Valic, Fernanda Marques
Summary: This study explores the potential use of ferrabis(dicarbollides) as radiosensitizers for GBM radiotherapy. The results show that this radiation therapy can reduce the viability and survival of tumor cells, and proton boron fusion radiation therapy combined with boron-rich compounds is a promising treatment modality.
JOURNAL OF MATERIALS CHEMISTRY B
(2022)
Meeting Abstract
Biophysics
Marcel Aguilella-Arzo, David P. Hoogerheide, Vicente M. Aguilella
BIOPHYSICAL JOURNAL
(2022)
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)