☆ 4.7 Article

DFT-based analysis of siderophore-metal ion interaction for efficient heavy metal remediation

ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH (2023)

Related references

Note: Only part of the references are listed.

Review Green & Sustainable Science & Technology

Sustainable toxic dyes removal with advanced materials for clean water production: A comprehensive review

Siow Hwa Teo et al.

Summary: Textile dye is a significant water pollutant worldwide, especially in developing countries where dumping textile effluent is common. Recycling wastewater is an important option to reduce environmental pollution, and adsorption is a promising method for treating dye-contaminated water. This review critically assesses various adsorbents for dye removal, focusing on efficient adsorbents and cutting-edge processes.

JOURNAL OF CLEANER PRODUCTION (2022)

Add to Collection

Article Chemistry, Multidisciplinary

Independent gradient model based on Hirshfeld partition: A new method for visual study of interactions in chemical systems

Tian Lu et al.

Summary: The powerful independent gradient model (IGM) method has limitations in graphically studying weak interactions. In this article, an improved version of IGM, called IGM based on Hirshfeld partition (IGMH), is proposed to overcome the shortcomings. The rigorous physical background of IGMH is demonstrated through various application examples, showcasing its important value in intuitively understanding interactions in chemical systems.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2022)

Add to Collection

Article Chemistry, Physical

Automated Molecular Cluster Growing for Explicit Solvation by Efficient Force Field and Tight Binding Methods

Sebastian Spicher et al.

Summary: An automated and broadly applicable workflow, called quantum cluster growth (QCG), is introduced for the explicit description of solvation effects. This method is based on semiempirical GFN2-xTB/GFN-FF methods and provides efficient geometry optimizations and MD simulations. QCG with GFN2-xTB yields realistic solution geometries and reasonable solvation free energies for various systems without introducing many empirical parameters.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022)

Add to Collection

Article Environmental Sciences

Siderophores: an alternative bioremediation strategy?

Zuzana Roskova et al.

Summary: Siderophores are small molecules produced by bacteria, fungi, and plants that can solubilize and mobilize heavy metals and metalloids in soil, thus facilitating their bioremediation. Furthermore, siderophores can promote the production of reactive oxygen species and enhance the biodegradation of organic contaminants.

SCIENCE OF THE TOTAL ENVIRONMENT (2022)

Add to Collection

Review Environmental Sciences

Adsorption of pollutants in wastewater via biosorbents, nanoparticles and magnetic biosorbents: A review

Guat Teng Tee et al.

Summary: This critical review focuses on the preparation, modification, application and regeneration of biosorbents, nanoparticles, and magnetic biosorbents for wastewater treatment. The development of magnetic biosorbents is highlighted due to their variable active sites, high specific surface area, easy separation, and low cost. Chemical activations such as acid, alkali, and salt activations are discussed to improve the adsorption performance of biosorbents. The surface characteristics and chemistry of biosorbents and magnetic biosorbents, including electrostatic interaction, 7C-7C interaction, and hydrogen bonding, are emphasized. The effects of solution pH, adsorbent dosage, initial concentration of pollutants, adsorption duration, and temperature on the adsorption capacity and removal efficiency are analyzed. The review concludes with a summary, challenges, and future outlook of magnetic biosorbents, aiming to provide insights for cost-effective and scalable adsorbents for environmental remediation.

ENVIRONMENTAL RESEARCH (2022)

Add to Collection

Article Chemistry, Physical

Robust and Efficient Implicit Solvation Model for Fast Semiempirical Methods

Sebastian Ehlert et al.

Summary: A robust and efficient method is proposed to implicitly account for solvation effects in modern semiempirical quantum mechanics and force fields. The method based on the analytical linearized Poisson-Boltzmann (ALPB) model shows good performance over a broad range of systems and applications, with high accuracy in hydration free energy calculation.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

Add to Collection

Article Chemistry, Inorganic & Nuclear

Formation of a tris(catecholato) iron(iii) complex with a nature-inspired cyclic peptoid ligand

Jinyoung Oh et al.

Summary: Siderophore-mimicking macrocyclic peptoids were synthesized and studied for their stable catecholate-iron complex structure. Peptoid 3 showed comparable iron binding affinity to deferoxamine, with enhanced stability upon air exposure, as determined by UV-vis, fluorescence, EPR spectroscopies, and DFT calculations.

DALTON TRANSACTIONS (2021)

Add to Collection

Article Chemistry, Physical

Accurate and rapid prediction of pKa of transition metal complexes: semiempirical quantum chemistry with a data-augmented approach

Vivek Sinha et al.

Summary: The study presents a data-augmented approach to substantially improve the accuracy of the GFN2-xTB method for predicting thermochemical properties of transition metal complexes, using pK(a) values of TM hydrides as a representative model. By constructing a comprehensive database and refining the results with DFT calculations, the study shows a high predictive power of the AutoML model for estimating pK(a) values, indicating potential applications in high-throughput computational screening workflows for homogeneous TM-based catalysts.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

Add to Collection

Article Chemistry, Physical

Stability Series for the Complexation of Six Key Siderophore Functional Groups with Uranyl Using Density Functional Theory

Matthew Edward Kirby et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2020)

Add to Collection

Article Chemistry, Inorganic & Nuclear

Gallium as an Antibacterial Agent: A DFT/SMD Study of the Ga3+/Fe3+ Competition for Binding Bacterial Siderophores

Nikoleta Kircheva et al.

INORGANIC CHEMISTRY (2020)

Add to Collection

Article Green & Sustainable Science & Technology

Zwitterion-chitosan bed for the simultaneous immobilization of Zn(II), Cd(II), Pb(II) and Cu(II) from multi-metal aqueous systems

Vinu V. Dev et al.

JOURNAL OF CLEANER PRODUCTION (2020)

Add to Collection

Review Chemistry, Medicinal

Hydroxamate siderophores: Natural occurrence, chemical synthesis, iron binding affinity and use as Trojan horses against pathogens

Danah Al Shaer et al.

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2020)

Add to Collection

Article Chemistry, Physical

Automated exploration of the low-energy chemical space with fast quantum chemical methods

Philipp Pracht et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)

Add to Collection

Review Chemistry, Multidisciplinary

Advances in the antimicrobial and therapeutic potential of siderophores

Marta Ribeiro et al.

ENVIRONMENTAL CHEMISTRY LETTERS (2019)

Add to Collection

Article Chemistry, Multidisciplinary

Hydroxamate Titanium-Organic Frameworks and the Effect of Siderophore-Type Linkers over Their Photocatalytic Activity

Natalia M. Padial et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)

Add to Collection

Article Engineering, Environmental

Continuous removal of copper, magnesium, and nickel from industrial wastewater utilizing the natural product yersiniabactin immobilized within a packed-bed column

Nicholas Moscatello et al.

CHEMICAL ENGINEERING JOURNAL (2018)

Add to Collection

Review Biochemistry & Molecular Biology

Multiple siderophores: bug or feature?

Darcy L. McRose et al.

JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY (2018)

Add to Collection

Article Biochemistry & Molecular Biology

Crystal Structure of the Siderophore Binding Protein BauB Bound to an Unusual 2:1 Complex Between Acinetobactin and Ferric Iron

Daniel C. Bailey et al.

BIOCHEMISTRY (2018)

Add to Collection

Article Multidisciplinary Sciences

Energy decomposition analysis of single bonds within Kohn-Sham density functional theory

Daniel S. Levine et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2017)

Add to Collection

Article Biochemistry & Molecular Biology

One Enzyme, Three Metabolites: Shewanella algae Controls Siderophore Production via the Cellular Substrate Pool

Sina Ruetschlin et al.

CELL CHEMICAL BIOLOGY (2017)

Add to Collection

Review Chemistry, Organic

Siderophores as molecular tools in medical and environmental applications

Colette Kurth et al.

ORGANIC & BIOMOLECULAR CHEMISTRY (2016)

Add to Collection

Review Biochemistry & Molecular Biology

Siderophores in Iron Metabolism: From Mechanism to Therapy Potential

Briana R. Wilson et al.

TRENDS IN MOLECULAR MEDICINE (2016)

Add to Collection

Article Chemistry, Physical

Prediction of the pKa's of Aqueous Metal Ion+2 Complexes

Virgil E. Jackson et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2015)

Add to Collection

Review Biotechnology & Applied Microbiology

Siderophores in environmental research: roles and applications

E. Ahmed et al.

MICROBIAL BIOTECHNOLOGY (2014)

Add to Collection

Article Biochemistry & Molecular Biology

The siderophore yersiniabactin binds copper to protect pathogens during infection

Kaveri S. Chaturvedi et al.

NATURE CHEMICAL BIOLOGY (2012)

Add to Collection

Article Chemistry, Multidisciplinary

The E. coli Siderophores Enterobactin and Salmochelin Form Six-Coordinate Silicon Complexes at Physiological pH

Timo Schmiederer et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2011)

Add to Collection

Review Biochemistry & Molecular Biology

Chemistry and biology of siderophores

Robert C. Hider et al.

NATURAL PRODUCT REPORTS (2010)

Add to Collection

Review Biotechnology & Applied Microbiology

Potential of siderophore-producing bacteria for improving heavy metal phytoextraction

Mani Rajkumar et al.

TRENDS IN BIOTECHNOLOGY (2010)

Add to Collection

Article Geochemistry & Geophysics

Quantum chemical study of the Fe(III)-desferrioxamine B siderophore complex-Electronic structure, vibrational frequencies, and equilibrium Fe-isotope fractionation

S. D. Domagal-Goldman et al.

GEOCHIMICA ET COSMOCHIMICA ACTA (2009)

Add to Collection

Review Microbiology

Siderophore-based iron acquisition and pathogen control

Marcus Miethke et al.

MICROBIOLOGY AND MOLECULAR BIOLOGY REVIEWS (2007)

Add to Collection

Review Biochemistry & Molecular Biology

Chemical aspects of siderophore mediated iron transport

H Boukhalfa et al.

BIOMETALS (2002)

Add to Collection

Article Biochemistry & Molecular Biology

Microbial siderophore-mediated transport

G Winkelmann

BIOCHEMICAL SOCIETY TRANSACTIONS (2002)

Add to Collection

© Peeref 2019-2024. All rights reserved.