Article
Engineering, Electrical & Electronic
Oleg Chugai, Oleksii Poluboiarov, Sergey Oleynick, Sergei Sulima, Oleksii Voloshin, Roman Zaitsev, Mykhailo Kirichenko
Summary: In this study, the SPDS method was utilized to investigate the energy spectrum of charge carriers' localized states in Cd1-xZnxTe crystals grown from the melt. By introducing additional photoexcitation, the energy spectrum of localized states broadens, and a new parameter related to the occupation of localized states was introduced to explain determinate variations.
SENSORS AND ACTUATORS A-PHYSICAL
(2021)
Article
Biochemistry & Molecular Biology
Qian Wang, Deniz Kuci, Shibani Bhattacharya, Jodi A. Hadden-Perilla, Rupal Gupta
Summary: Calgranulin C performs antimicrobial activity in the human immune response by sequestering Zn(II) through the binding of Ca(II)-binding EF hand motifs. The mechanism of Ca(II)-modulated enhancement of Zn(II) sequestration by calgranulin C was investigated using NMR relaxation measurements and molecular dynamics simulations. Results show that pH-dependent electrostatic interactions play a role in EF-hand dynamics, resulting in a pH-regulated dynamic equilibrium of conformations within the Zn(II) binding site.
Article
Chemistry, Multidisciplinary
Gogulan Karunanithy, Harold W. Mackenzie, D. Flemming Hansen
Summary: The study introduces a method of virtual decoupling using deep neural networks, which enhances the resolution of nuclear magnetic resonance experiments and reduces the phase cycles required for experiments. This approach successfully decouples various protein NMR spectra, offering a flexible and effective solution where traditional methods may fail.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Biology
D. Ramirez de Mingo, D. Pantoja-Uceda, R. Hervas, M. Carrion-Vazquez, D. Laurents
Summary: Our NMR spectroscopic analysis of hCPEB3 provides insights into the first structural transitions involved in protein-protein and protein-mRNA interactions, which is a key first step toward understanding memory persistence in humans and differentiating beneficial amyloids from pathological ones.
Review
Chemistry, Multidisciplinary
Hai-tao Yu, Juan Zhen, Ji-yan Leng, Lu Cai, Hong-lei Ji, Bradley B. Keller
Summary: Cadmium is a significant environmental pollutant linked to various health issues, while zinc has been shown to alleviate cadmium toxicity through mechanisms like direct competition for cellular uptake and induction of protective mechanisms. Future research directions on the role of zinc and metal transporters in reducing cadmium toxicity are discussed in this review.
ACTA PHARMACOLOGICA SINICA
(2021)
Article
Biochemistry & Molecular Biology
Tobias Stief, Lothar Gremer, Sonja Pribicevic, Delane F. Espinueva, Katharina Vormann, Ralf Biehl, Reinhard Jahn, Angel Perez-Lara, Nils -Alexander Lakomek
Summary: This study analyzed the conformation of SNAP25a in its monomeric form using NMR spectroscopy and SAXS experiments. The results showed that monomeric SNAP25a is a random coil structure with α-helices only in the N-terminal region. The study suggests that the N-terminal α-helices act as a nucleation site for SNARE complex formation.
JOURNAL OF MOLECULAR BIOLOGY
(2023)
Article
Environmental Sciences
Mateusz Okrutniak, Irena M. Grzes
Summary: The study revealed significant differences in the accumulation of zinc and cadmium in worker ants from different colonies at the same site, with up to three-fold and six-fold differences detected. The results indicate a high level of colony-specific metal accumulation capacity in L. niger in the study area. These findings may suggest potential for incorporating between-colony variation in metal accumulation into bioindication protocols for more accurate assessments of environmental contamination.
ENVIRONMENTAL POLLUTION
(2021)
Article
Environmental Sciences
Zunxin Wang, Yang Li, Mingsong Liu, Ying Yang, Rui Wang, Siyuan Chen, Zongmei Liu, Feiyu Yan, Xinhong Chen, Junguo Bi, Zhiyao Dong, Feibing Wang
Summary: This study investigated the effects of nitrogen (N), zinc (Zn), and 24-epibrassionlide (EBL) alone and in combination on the growth and physiological characteristics of Cd and Zn in rice plants under Cd stress. The results showed that N and its combination with Zn or EBL promoted rice growth and yield, and the N + EBL treatment had the highest yield increase. In addition, the application of N, Zn, EBL, and their combined treatments reduced the Cd uptake in different parts of the rice plant and increased Cd distribution in cell walls, leading to decreased Cd concentration in grains.
Article
Chemistry, Multidisciplinary
Albert A. Smith, Emelyne M. Pacull, Sabrina Stecher, Peter W. Hildebrand, Alexander Vogel, Daniel Huster
Summary: G protein-coupled receptors initiate signal transduction by binding with ligands. In this study, we focus on the growth hormone secretagogue receptor (GHSR), which binds with the 28 residue peptide ghrelin. We compared the dynamics of apo and ghrelin-bound GHSR using long molecular dynamics simulation trajectories and identified differences in dynamics in specific regions. We also investigated the traversal of GHSR over a rugged energy landscape via principal component analysis.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Plant Sciences
Moez Maghrebi, Elena Baldoni, Giorgio Lucchini, Gianpiero Vigani, Giampiero Vale, Gian Attilio Sacchi, Fabio Francesco Nocito
Summary: The study found that there are distinct differences in the ways Capataz and Beirao handle Cd at different concentrations. The Cd root retention in Capataz increased with external Cd concentration, while Beirao had higher Cd root retention compared to Capataz and was independent of Cd concentration. Additionally, the expression levels of genes related to Cd transport varied between the two rice accessions.
Article
Chemistry, Multidisciplinary
Weiling Luo, Meifang Yang, Yitian Zhao, Huixia Wang, Xiaodi Yang, Wei Zhang, Fei Zhao, Suwen Zhao, Houchao Tao
Summary: This study presents the design of novel detergents with a transition linker for gradual change of hydrophobicity. These detergents form micelles with low critical micelle concentrations and exhibit superior thermal stabilizing properties for membrane proteins. The results suggest potential for expanding the application of detergents through remodeling of traditional detergent scaffold.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Biochemistry & Molecular Biology
Emma Mulry, Arka Prabha Ray, Matthew T. Eddy
Summary: Research found that under specific culture conditions, the expression yield of human histamine H-1 receptor (H1R) in methylotrophic yeast was increased by tenfold, and it responded to known H1R ligands.
Review
Chemistry, Physical
David Neuhaus
Summary: Zinc fingers are protein domains containing one or more tetrahedrally co-ordinated zinc ions that stabilize the structure. They are particularly important for small protein domains to maintain a folded state. Due to difficulties in crystallization, NMR has played a more prominent role in studying zinc finger proteins.
PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY
(2022)
Article
Chemistry, Physical
Laura A. Voelker, Konstantin Herb, Erika Janitz, Christian L. Degen, John M. Abendroth
Summary: In this study, a quantum sensing scheme is introduced to directly measure the hypothesized spin polarization in radical pairs using shallow nitrogen-vacancy (NV) centers in diamond. This method provides fresh insights into spin selectivity in electron transfer reactions.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Engineering, Environmental
Muhammad Nafees, Adiba Khan Sehrish, Sarah Owdah Alomrani, Linlin Qiu, Aasim Saeed, Shoaib Ahmad, Shafaqat Ali, Hongyan Guo
Summary: The accumulation of cadmium and antibiotics in edible plants and fertile soil is a worldwide problem. This study investigated the potential of zinc oxide nanoparticles to alleviate the toxicity of both cadmium and antibiotics and promote spinach growth.
JOURNAL OF HAZARDOUS MATERIALS
(2024)
Article
Chemistry, Multidisciplinary
Svetlana Eliseeva, Tu N. Nguyen, Jeff W. Kampf, Evan R. Trivedi, Vincent L. Pecoraro, Stephane Petoud
Summary: This study reports a new family of Zn(16)Ln(HA)(16) metallacrowns with outstanding luminescence properties in the near-infrared (NIR) and suitability for cell imaging. The authors synthesized MCs with two new hydroximate ligands and found that they efficiently sensitize the NIR emissions of Yb-III, Er-III, and Nd-III. The photophysical properties and quantum yields of the MCs were analyzed, providing valuable information for creating MCs suitable for NIR optical imaging.
Article
Chemistry, Inorganic & Nuclear
Tyler B. J. Pinter, Catherine S. Ervin, Aniruddha Deb, James E. Penner-Hahn, Vincent L. Pecoraro
Summary: The protein ORF1p of long interspersed nuclear elements-1 (L1) can bind copper ions in a pH-dependent manner, potentially affecting its structure and biological activity.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Ryan M. L. McFadden, Daniel Szunyogh, Nicholas Bravo-Frank, Aris Chatzichristos, Martin H. Dehn, Derek Fujimoto, Attila Jancso, Silke Johannsen, Ildiko Kalomista, Victoria L. Karner, Robert F. Kiefl, Flemming H. Larsen, Jens Lassen, C. D. Philip Levy, Ruohong Li, Iain McKenzie, Hannah McPhee, Gerald D. Morris, Matthew R. Pearson, Stephan P. A. Sauer, Roland K. O. Sigel, Peter W. Thulstrup, W. Andrew MacFarlane, Lars Hemmingsen, Monika Stachura
Summary: We used beta-NMR to study the complexation of magnesium ions with ATP. We demonstrated that spin-polarized Mg-31 binds to ATP in solution before depolarizing. The observations of different complexes formed by Mg-31 provide valuable insights for using beta-NMR to study chemistry and biochemistry in solution.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Biochemistry & Molecular Biology
Ria K. Balogh, Bela Gyurcsik, Mikael Jensen, Peter W. Thulstrup, Ulli Koester, Niels Johan Christensen, Marianne L. Jensen, Eva Hunyadi-Gulyas, Lars Hemmingsen, Attila Jancso
Summary: The C-terminal fragment of Escherichia coli CueR affects the binding affinity of Ag-I to CueR, possibly by stabilizing the metal site. This finding provides an important example of how amino acid residues can influence the properties of metal binding sites.
Article
Chemistry, Physical
Rasmus Fromsejer, Heinz Haas, Kurt Mikkelsen, Lars Hemmingsen
Summary: The nuclear quadrupole interaction (NQI) of quadrupolar nuclei in molecules in the gas phase has been quantified experimentally using Perturbed Angular Correlation (PAC) spectroscopy. In this study, an alternative approach using Born-Oppenheimer molecular dynamics (BOMD) simulations is employed to analyze PAC spectroscopic data of gas phase CdI2. The effects of molecular motion on the electric field gradient (EFG) are taken into account. The obtained value for the nuclear quadrupole moment Q(Cd-111, 5/2(+)) is 0.656(7) b.
CHEMICAL PHYSICS LETTERS
(2022)
Review
Chemistry, Multidisciplinary
Karl J. Koebke, Tyler B. J. Pinter, Winston C. Pitts, Vincent L. Pecoraro
Summary: This review highlights the progress and milestone achievements in the field of de novo metalloprotein design in the past decade, with a focus on heme binding proteins, catalytic sites, and electron transfer sites. The significant contributions to our understanding of these subfields or de novo metalloprotein design are categorized and discussed in the context of history and science. Suggestions for future research directions are also provided.
Article
Chemistry, Inorganic & Nuclear
Elvin V. Salerno, Collin M. Foley, Vittoria Marzaroli, Bernadette L. Schneider, Max D. Sharin, Jeff W. Kampf, Luciano Marchio, Matthias Zeller, Regis Guillot, Talal Mallah, Matteo Tegoni, Vincent L. Pecoraro, Curtis M. Zaleski
Summary: Seven dimeric metallacrowns based on Ln[12-MCM(III)N(shi)-4] have been synthesized and characterized. Magnetic properties of the dysprosium-manganese dimers were measured. The choice of dicarboxylate affects the binding position of the countercations. All three Dy2Mn8 dimers show an out-of-phase magnetic susceptibility signal associated with magnetization relaxation.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Elvin Salerno, Albano N. Carneiro Neto, Svetlana Eliseeva, Miguel A. Hernandez-Rodriguez, Jacob C. Lutter, Timothee Lathion, Jeff W. Kampf, Stephane Petoud, Luis D. Carlos, Vincent L. Pecoraro
Summary: This study examines the impact of ligands' energy levels on the thermal dependence of lanthanide emission and successfully creates new molecular nanothermometers. The results show that the difference in energy levels between the triplet state and the excited state of lanthanides is a key factor controlling the thermal dependence of emission intensity. Moreover, the energy gap between ligand-centered states also affects the thermal behavior.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Multidisciplinary
Tu N. Nguyen, Svetlana V. Eliseeva, Ivana Martinic, Peggy L. Carver, Timothee Lathion, Stephane Petoud, Vincent L. Pecoraro
Summary: By combining pyrazine- and quinoxaline-based hydroximate building blocks ligands, we created water-soluble mixed-ligand metallacrowns (MCs) with extended absorption to the visible range. The Yb-III analogue showed improved photophysical properties in the near-infrared (NIR) range in cell culture media, making it suitable for NIR optical imaging in living HeLa cells.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Inorganic & Nuclear
Matteo Melegari, Vittoria Marzaroli, Rosy Polisicchio, Davide Seletti, Luciano Marchio, Vincent L. Pecoraro, Matteo Tegoni
Summary: The solution structure of lanthanide metallacrowns was studied using H-1 NMR and DFT models. NMR data and DFT models provided information on dynamic equilibrium processes in solution that could not be observed from X-ray data alone. The NMR spectra and structural analysis of Ln(III)Na(I)(OBz)(4)[12-MCGaIII(N)Shi-4] complexes revealed significant structural changes from the solid state to solution phase, especially in the orientation of the phenyl groups of the benzoate ions.
INORGANIC CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Zeyad H. Nafaee, Viktoria Egyed, Attila Jancso, Annamaria Toth, Adeleh Mokhles Gerami, Thanh Thien Dang, Juliana Heiniger-Schell, Lars Hemmingsen, Eva Hunyadi-Gulyas, Gabor Peintler, Bela Gyurcsik
Summary: β-Lactamases confer resistance to bacteria against β-lactam antibiotics. The active center of TEM-1 β-lactamase contains a Ser-Xaa-Xaa-Lys motif and has potential metal ion binding sites. TEM-1 β-lactamase exhibits small changes in secondary structure when interacting with metal ions, particularly Hg(II). The hydrolysis of ampicillin by TEM-1 β-lactamase involves the conversion of the primary reaction product into a second one, identified as ampilloic acid.
Review
Chemistry, Inorganic & Nuclear
Victoria Karner, Attila Jancso, Lars Hemmingsen
Summary: The two most common oxidation states of copper in biochemistry are Cu(II) and Cu(I). While Cu(II) can be studied using spectroscopic techniques, Cu(I) is often undetectable. Ag(I) and Cu(I) are both closed-shell d(10) monovalent ions and share ligand and coordination geometry preferences to some extent, making Ag(I) suitable for exploring Cu(I) binding sites in biomolecules. In this review, we discuss the applications of Ag-111 perturbed angular correlation (PAC) spectroscopy to elucidate the chemistry of Cu(I) in biological systems. Examples include small blue copper proteins, such as plastocyanin and azurin (involved in electron transport), as well as hemocyanin (involved in oxygen transport), CueR, and BxmR (metal-ion-sensing proteins). Finally, possible future applications of Ag-111 PAC spectroscopy are considered, which can provide information on the coordination environment of Ag(I) and on the structural relaxation occurring upon the instantaneous change from Ag(I) to Cd(II).
Proceedings Paper
Physics, Applied
D. Fujimoto, V. L. Karner, M. H. Dehn, S. R. Dunsiger, L. Hemmingsen, R. F. Kiefl, R. M. L. McFadden, C. A. Michal, G. D. Morris, R. Li, M. Pearson, D. Szunyogh, E. Thoeng, J. O. Ticknor, W. A. MacFarlane, M. Stachura
Summary: In our previous work, we found that beta-detected nuclear magnetic resonance (beta NMR) is an effective way to study dynamics and heterogeneity in room temperature ionic liquids (RTILs). In this study, we investigate the impact of the surface on these properties by using depth-resolved beta NMR measurements in 1-ethyl-3-methylimidazolium acetate in different states. We find that both the surface and the glass transition have a significant influence on molecular dynamics, challenging our expectations based on polymer glasses.
15TH INTERNATIONAL CONFERENCE ON MUON SPIN ROTATION, RELAXATION AND RESONANCE
(2023)
Article
Chemistry, Physical
Catriona A. O'Shea, Rasmus Fromsejer, Stephan P. A. Sauer, Kurt V. Mikkelsen, Lars Hemmingsen
Summary: In this study, different DFT functionals were tested against CCSD(T) for the calculation of EFGs at the position of Cd(ii) in a small model system, Cd(SCH3)(2). The basis sets available in ADF were also tested for basis set convergence, and the inclusion of relativistic effects using scalar relativistic and spin orbit ZORA Hamiltonians was explored. The results showed that using spin-orbit ZORA and the BHandHLYP functional with a locally dense basis set may lead to an error of up to 10% in the calculated EFG. Additionally, larger model systems were required to achieve reliable EFG calculations for the CueR protein, as truncating the model systems at the first C-C bond from the central Cd(ii) was found to be inadequate in size.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Review
Chemistry, Multidisciplinary
Karl J. Koebke, Tyler B. J. Pinter, Winston C. Pitts, Vincent L. Pecoraro
Summary: This review summarizes the progress and milestone achievements in the field of de novo metalloprotein design in the past decade, with a special focus on new designs within common subfields of bioinorganic study. The reports discussed provide important contributions to our understanding of these subfields and de novo metalloprotein design. The review also offers general suggestions for future directions to advance our understanding and accelerate discovery.