Article
Chemistry, Inorganic & Nuclear
Molly M. Lockart, Kyle C. Edwards, John B. Vincent, Brad S. Pierce
Summary: The study detected an EPR signal for Mn(III) bound to transferrin, suggesting the six-coordinate nature of the Mn(III) centers in an elongated tetragonal environment. Incorporation of Mn(III) within the Tf active site did not significantly alter the coordination number or active site geometry compared to native Fe(III)(2)-Tf. The parallel mode EPR signal for Mn(III)(2)-Tf could be valuable for future studies on the physiological relevance of Mn(III)(2)-Tf.
Article
Spectroscopy
Javier Garcia-Tojal, Eneko Iriarte, Susana Palmero, Maria R. Pedrosa, Carlos Rad, Silvia Sanllorente, Maria Cruz Zuluaga, Monica Cavia-Saiz, Dolores Rivero-Perez, Pilar Muniz
Summary: Kaolinite-rich Cretaceous clay sediment samples from Burgos, Spain were analyzed using various techniques, revealing the presence of quartz, muscovite, and kaolinite, as well as different radicals. A proposed illite/kaolinite FTIR band ratio parameter (1KB) can help infer the illite/kaolinite proportion and visualize iron-substituted Al(III) sites. Studies on the activity as scavengers of DPPH and ABTS radicals showed that samples with more orthorhombic Fe(III) ions replacing Al(III) ions exhibited a higher antioxidant capacity.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Biochemistry & Molecular Biology
Casey Van Stappen, Laure Decamps, Serena DeBeer
Summary: Mo nitrogenase is a key source of biologically fixed nitrogen, and investigations into its active site have been limited to spectroscopic methods. Lyophilization provides a method to overcome these limitations and allows for efficient protein storage and solvent exchange. Results show that the oxidation and spin states of metallocofactors are maintained through the lyophilization process, and reconstitution of the protein components restores activity.
JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY
(2021)
Article
Materials Science, Multidisciplinary
N. Sreeram, S. Yusub, A. Ramesh Babu, M. Venkateswarlu, G. Krishna Priya, V. Aruna, Ravindranadh Koutavarapu
Summary: The dielectric, physical, and optical properties of 5GeO2-30Li2O-55P2O5-(10-x)MgO-xCr2O3 (x varies from 0 to 0.9 mol%) glasses were investigated. The non-crystalline behavior of these glasses was analyzed using X-ray diffraction. The compact nature of the glasses was indicated by their physical parameters. The optical absorption spectra showed the presence of Cr3+ ions and the optical band gap and Urbach energy of the glasses were evaluated. Fourier-transform infrared and Raman spectra supported the structural changes in the glasses, while the emission and ESR spectra confirmed the presence of chromium ions.
MATERIALS CHEMISTRY AND PHYSICS
(2023)
Article
Multidisciplinary Sciences
Marianne Le Dantec, Milos Rancic, Sen Lin, Eric Billaud, Vishal Ranjan, Daniel Flanigan, Sylvain Bertaina, Thierry Chaneliere, Philippe Goldner, Andreas Erb, Ren Bao Liu, Daniel Esteve, Denis Vion, Emmanuel Flurin, Patrice Bertet
Summary: By selecting a host matrix with low nuclear-spin density (CaWO4) and quenching spectral diffusion at millikelvin temperatures, a 23-ms coherence time on Er3+ electron spin transition has been achieved, establishing Er3+:CaWO4 as a potential platform for quantum networks.
Article
Materials Science, Multidisciplinary
A. M. Panich, A. Shames, A. E. Aleksenskii, E. B. Yudina, A. Ya Vul'
Summary: In this study, a novel nanomaterial called detonation nanodiamond (DND) with manganese ions grafted to its surface was successfully prepared and investigated for its potential as an MRI contrast agent. The chemical binding of Mn2+ ions to the nanodiamond surface was confirmed, with interactions accelerating spin-lattice relaxation. Comparison with Gd-grafted DND suggests that Mn-DND has promising applications in MRI contrast imaging.
DIAMOND AND RELATED MATERIALS
(2021)
Article
Polymer Science
Dorina M. Chipara, Alexandro Trevino, Karen Lozano, Bryan Hoke, Karen S. Martirosyan, Mircea Chipara
Summary: Nanocomposites were prepared by melt mixing polyvinylidene fluoride with various concentrations of magnetite. Multiple spectroscopy techniques were used to investigate these nanocomposites and the results demonstrated a strong interaction between the matrix and the nanofiller.
JOURNAL OF POLYMER RESEARCH
(2022)
Article
Cardiac & Cardiovascular Systems
Trisha Singh, Shruti Joshi, Lucy E. Kershaw, Andy H. Baker, Gerry P. McCann, Dana K. Dawson, Marc R. Dweck, Scott I. Semple, David E. Newby
Summary: Patients with takotsubo syndrome exhibit significant myocardial manganese uptake abnormality, most pronounced in the acute phase but persisting for at least 3 months despite apparent restoration of normal left ventricular ejection fraction.
Article
Crystallography
Mariana Rakhmanova, Andrey Yu Komarovskikh, Yuri N. Palyanov, Alexander A. Kalinin, Olga P. Yuryeva, Vladimir A. Nadolinny
Summary: In this study, 21 colorless octahedral diamonds from the Mir pipe in Yakutia were analyzed using various spectroscopic techniques. Different types of diamonds exhibited varying spectroscopic features and defect centers. Annealing experiments at different temperatures revealed the disappearance of certain defects and the appearance of new defect centers in diamonds.
Article
Chemistry, Physical
Yuri E. Kandrashkin, Ruslan B. Zaripov
Summary: Precise magnetic field calibration is necessary for measurements of electron paramagnetic resonance (EPR) near the saturation region of iron-core electromagnets. Endohedral fullerenes Sc-2@C-80(CH2Ph) have unique spectral features that can serve as benchmarks for magnetic field calibration. The calibration procedure is explained and verified using theoretical calculations and experimental data.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Review
Engineering, Environmental
Liangjie Wang, Ke Xiao, Huazhang Zhao
Summary: This review summarizes the basic properties of singlet oxygen (1O2), its debated role in persulfate-based advanced oxidation processes (PS-AOPs), and the methods and drawbacks of identifying and evaluating its role. The aim is to better understand the role of 1O2 in PS-AOPs and facilitate its rational utilization.
Article
Materials Science, Multidisciplinary
Meldra Kemere, Andris Antuzevics, Pavels Rodionovs, Uldis Rogulis, Anatolijs Sarakovskis
Summary: Manganese doped polycrystalline CaAl4O7 samples were synthesized and characterized using PL and EPR spectroscopy techniques. The results indicate preferential incorporation of Mn ions in the seven-fold coordinated site.
Article
Chemistry, Multidisciplinary
Kaoru Ohta, Keisuke Tominaga, Tadaaki Ikoma, Yasuhiro Kobori, Hiroko Yamada
Summary: This article reviews recent studies on organic bulk-heterojunction (BHJ) thin films and organic photovoltaic (OPV) cells, focusing on two key microscopic behaviors: local mobility of charge carriers and spin configuration and interaction of polaron pairs.
Article
Chemistry, Multidisciplinary
Daria P. Gerasimova, Alina F. Saifina, Dmitry V. Zakharychev, Robert R. Fayzullin, Almira R. Kurbangalieva, Olga A. Lodochnikova
Summary: This study identified a second example of doubly enantiophobic behavior during crystallization, with two conglomerates formed with different crystal structures in the absence of any racemic compounds. The main supramolecular motif in both polymorphic modifications appears to be a hydrogen-bonded chain or helix related to an alpha-hydroxyamide chain synthon. The additional crosslinking of homochiral chains through weak, noncovalent interactions may contribute to the reproducibility and stability of the alpha-hydroxyamide chain synthon and registered polymorphic diversity.
Article
Chemistry, Physical
Qi Han, Kate M. Smith, Connie Darmanin, Timothy M. Ryan, Calum J. Drummond, Tamar L. Greaves
Summary: This study investigates the conformational changes of lysozyme in the presence of ionic liquids using a combination of spectroscopic techniques, small angle X-ray scattering, and X-ray crystallography. The results show that the secondary structure of lysozyme remains stable while the tertiary structure, particularly the loop regions, are sensitive to the concentration and type of ionic liquids.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2021)
Article
Zoology
Erica L. Westerman, Sarah E. J. Bowman, Bradley Davidson, Marcus C. Davis, Eric R. Larson, Christopher P. J. Sanford
INTEGRATIVE AND COMPARATIVE BIOLOGY
(2020)
Article
Chemistry, Multidisciplinary
Albert Kakkis, Derek Gagnon, Julian Esselborn, R. David Britt, F. Akif Tezcan
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2020)
Article
Chemistry, Multidisciplinary
Ethan T. Holleman, Erica Duguid, Lisa J. Keefe, Sarah E. J. Bowman
Summary: Polo is a Python-based GUI designed to streamline viewing and analyzing crystal growth images, aiming to increase efficiency, reduce manual reviewing time, and improve identification of positive crystallization conditions. It offers a one-click interface for MARCO neural network classification, as well as tools for viewing and scoring images, comparing conditions, and collaborative review.
JOURNAL OF APPLIED CRYSTALLOGRAPHY
(2021)
Review
Chemistry, Multidisciplinary
Miranda L. Lynch, Edward H. Snell, Sarah E. J. Bowman
Summary: The global COVID-19 pandemic has led to unprecedented scientific efforts, resulting in over 1000 structures of SARS-CoV-2 biomolecules being deposited in the Worldwide Protein Data Bank. This reflects the essential role of structural biology in combating the pandemic and highlights the advancements in cryoelectron microscopy.
Article
Chemistry, Inorganic & Nuclear
Jack Thomas-Colwell, Arvin Sookezian, Daniel A. Kurtz, Jeremy Kallick, Lawrence M. Henling, Troy A. Stich, Michael G. Hill, Bryan M. Hunter
Summary: We report the isolation and characterization of a series of cobalt(II) bis(phosphine) complexes with varying numbers of coordinated solvent ligands. Comparison of their structures revealed multiple crystallization motifs for divalent cobalt(II) complexes with the same set of phosphine ligands. This study provides a strategy for tuning the axial variability of other ligands on a phosphine scaffold, and proposes a method for designing cobalt phosphine catalysts.
INORGANIC CHEMISTRY
(2022)
Article
Microbiology
Ryan D. Miller, Akira Iinishi, Seyed Majed Modaresi, Byung-Kuk Yoo, Thomas D. Curtis, Patrick J. Lariviere, Libang Liang, Sangkeun Son, Samantha Nicolau, Rachel Bargabos, Madeleine Morrissette, Michael F. Gates, Norman Pitt, Roman P. Jakob, Parthasarathi Rath, Timm Maier, Andrey G. Malyutin, Jens T. Kaiser, Samantha Niles, Blake Karavas, Meghan Ghiglieri, Sarah E. J. Bowman, Douglas C. Rees, Sebastian Hiller, Kim Lewis
Summary: This study uses computational search to identify a novel peptide antibiotic called dynobactin A, which is effective in killing Gram-negative bacteria. Dynobactin A targets BamA, a protein involved in the outer membrane insertion of Gram-negative species. The study demonstrates the utility of computational approaches in antibiotic discovery and suggests dynobactin A as a promising lead for drug development.
NATURE MICROBIOLOGY
(2022)
Article
Multidisciplinary Sciences
Gabrielle R. Budziszewski, M. Elizabeth Snell, Tiffany R. Wright, Miranda L. Lynch, Sarah E. J. Bowman
Summary: X-ray crystallography is commonly used to study macromolecular structures, but the process of crystallizing a protein for analysis is difficult. The National High-Throughput Crystallization (HTX) Center has developed reproducible methods for crystal growth, including an automated system to test a wide range of crystallization parameters. Imaging techniques are used to monitor the growth of crystals over a 6-week period and an artificial intelligence algorithm is used to identify valuable crystals. The implementation of this system streamlines the analysis of crystal growth images and increases the chances of successful crystallization.
JOVE-JOURNAL OF VISUALIZED EXPERIMENTS
(2023)
Article
Biochemical Research Methods
Miranda L. Lynch, M. Elizabeth Snell, Stephen A. Potter, Edward H. Snell, Sarah E. J. Bowman
Summary: Diffraction-based structural methods have contributed significantly to biomolecular structural models, playing a critical role in understanding macromolecular architecture. Despite being a primary bottleneck, the National High-Throughput Crystallization Center at Hauptman-Woodward Medical Research Institute has made efforts to overcome crystallization obstacles through robotics-enabled high-throughput screening and advanced imaging. This paper discusses the lessons learned from over 20 years of operation, detailing experimental pipelines, instrumentation, imaging capabilities, and software for crystal scoring. It also reflects on new developments in the field and opportunities for further improvement in biomolecular crystallization.
ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY
(2023)
Meeting Abstract
Chemistry, Multidisciplinary
S. Bowman, M. Lynch, A. Lauricella, E. Snell
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES
(2021)
Meeting Abstract
Chemistry, Multidisciplinary
Miranda Lynch, Sarah Bowman
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES
(2021)
Meeting Abstract
Chemistry, Multidisciplinary
Edward Snell, Diana Monteiro, Sarah Bowman
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES
(2021)
Meeting Abstract
Biochemistry & Molecular Biology
Mary Andorfer, Lindsey Backman, Sarah Bowman, Rebekah Bjork, Emily Ulrich, Phoebe Li, Santiago Yori, Catherine Drennan
Article
Chemistry, Multidisciplinary
Samir Chattopadhyay, Manjistha Mukherjee, Banu Kandemir, Sarah E. J. Bowman, Kara L. Bren, Abhishek Dey
Summary: The study investigates the impact of a single point mutation on the behavior of Hydrogenobacter thermophilus cytochrome c(552), with the findings suggesting that differences in reorganization energy among protein variants are mainly due to the protein environment rather than just internal factors. DFT calculations indicate that the orientation of residue 64 plays a key role in determining electron transfer coupling and ultimately affects the electron transfer rates in different protein variants.
Article
Computer Science, Artificial Intelligence
Miranda L. Lynch, Max F. Dudek, Sarah E. J. Bowman
Meeting Abstract
Chemistry, Multidisciplinary
S. Bowman
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES
(2020)