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Tuning the lanthanide binding tags for preferential actinide chelation: an all atom molecular dynamics study.
Phys Chem Chem Phys
January 2025
Chemistry Division, Bhabha Atomic Research Centre, Mumbai, 400085, India.
The present study focuses on designing mutant peptides derived from the lanthanide binding tag (LBT) to enhance selectivity for trivalent actinide (An) ions over lanthanide (Ln) metal ions (M). The LBT is a short peptide consisting of only 17 amino acids, and is known for its high affinity towards Ln. LBT was modified by substituting hard-donor ligands like asparagine (ASN or N) and aspartic acid (ASP or D) with softer ligand cysteine (CYS or C) to create four mutant peptides: M-LBT (wild-type), M-N103C, M-D105C, and M-N103C-D105C.
View Article and Find Full Text PDFElectronic structure of superconducting infinite-layer lanthanum nickelates.
Sci Adv
January 2025
National Laboratory of Solid State Microstructures, Jiangsu Key Laboratory of Artificial Functional Materials, College of Engineering and Applied Sciences, Nanjing University, Nanjing 210093, China.
Revealing the momentum-resolved electronic structure of infinite-layer nickelates is essential for understanding this class of unconventional superconductors but has been hindered by the formidable challenges in improving the sample quality. In this work, we report the angle-resolved photoemission spectroscopy of superconducting LaSrNiO films prepared by molecular beam epitaxy and in situ atomic-hydrogen reduction. The measured Fermi topology closely matches theoretical calculations, showing a large Ni [Formula: see text]-derived Fermi sheet that evolves from hole-like to electron-like along and a three-dimensional (3D) electron pocket centered at the Brillouin zone corner.
View Article and Find Full Text PDFEngineering of acyl ligase domain in non-ribosomal peptide synthetases to change fatty acid moieties of lipopeptides.
Commun Chem
January 2025
Agri-Bio Research Center, Kaneka Corporation, Takasago, Hyogo, Japan.
Cyclic lipopeptides (CLPs) produced by the genus Bacillus are amphiphiles composed of hydrophilic amino acid and hydrophobic fatty acid moieties and are biosynthesised by non-ribosomal peptide synthetases (NRPSs). CLPs are produced as a mixture of homologues with different fatty acid moieties, whose length affects CLP activity. Iturin family lipopeptides are a family of CLPs comprising cyclic heptapeptides and β-amino fatty acids and have antimicrobial activity.
View Article and Find Full Text PDFChloride, Alkoxide, or Silicon: The Bridging Ligand Dictates the Spin State in Dicobalt Expanded Pincer Complexes.
Organometallics
January 2025
Organic Chemistry and Catalysis, Institute for Sustainable and Circular Chemistry, Faculty of Science, Utrecht University, Universiteitsweg 99, 3584 CG Utrecht, The Netherlands.
We report the synthesis and characterization of a series of high- and low-spin dicobalt complexes of the PNNP expanded pincer ligand. Reacting this dinucleating ligand in its neutral form with two equiv of CoCl(tetrahydrofuran) yields a high-spin dicobalt complex featuring one Co inside and one Co outside of the dinucleating pocket. Performing the same reaction in the presence of two equivalents of KOtBu provides access to a high-spin dicobalt complex wherein both Co centers are bound within the PNNP pocket, and this complex also features a bridging OtBu ligand.
View Article and Find Full Text PDFNovel starting points for fragment-based drug design against human heat-shock protein 90 identified using crystallographic fragment screening.
IUCrJ
March 2025
Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, People's Republic of China.
Heat-shock protein 90 (HSP90) is a highly active molecular chaperone that plays a crucial role in cellular function. It facilitates the folding, assembly and stability of various oncogenic proteins, particularly kinases and transcription factors involved in regulating tumor growth and maintenance signaling pathways. Consequently, HSP90 inhibitors are being explored as drugs for cancer therapy.
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