Many metal organic frameworks (MOFs) incorporate metal oxide clusters as nodes. Node sites where linkers are missing can be catalytic sites. We now show how to dial in the number and occupancy of such sites in MIL-53 and MIL-68, which incorporate aluminum-oxide-like nodes. The methods involve modulators used in synthesis and postsynthesis reactions to control the modulator-derived groups on these sites. We illustrate the methods using formic acid as a modulator, giving formate ligands on the sites, and these can be removed to leave μ-OH groups and open Lewis acid sites. Methanol dehydration was used as a catalytic reaction to probe these sites, with infrared spectra giving evidence of methoxide ligands as reaction intermediates. Control of node surface chemistry opens the door for placement of a variety of ligands on a wide range of metal oxide cluster nodes for dialing in reactivity and catalytic properties of a potentially immense class of structurally well-defined materials.
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http://dx.doi.org/10.1021/acsami.0c16559 | DOI Listing |
J Cardiovasc Surg (Torino)
February 2025
Department of Vascular Surgery, ASST Settelaghi Universitary Teaching Hospital, University of Insubria, Varese, Italy.
Optimizing the longevity of vascular access in hemodialysis patients remains a critical aspect of patient care, given the significant role of arteriovenous fistulas (AVFs) and arteriovenous grafts (AVGs) in enabling effective dialysis. Vascular access complications, such as stenosis, thrombosis, and cannulation-related damage, continue to challenge both the functionality and the sustainability of these access points. Recent advancements underscore the importance of a robust follow-up strategy, integrating clinical evaluations with diagnostic tools like color Doppler ultrasound (CDU) and emerging interventional approaches such as drug-coated balloon (DCB) angioplasty.
View Article and Find Full Text PDFJ Chem Inf Model
January 2025
School of Information Science & Engineering, Lanzhou University, Lanzhou 730000, China.
Efficient and accurate drug-target affinity (DTA) prediction can significantly accelerate the drug development process. Recently, deep learning models have been widely applied to DTA prediction and have achieved notable success. However, existing methods often encounter several common issues: first, the data representations lack sufficient information; second, the extracted features are not comprehensive; and third, most methods lack interpretability when modeling drug-target binding.
View Article and Find Full Text PDFFEBS J
January 2025
Central European Institute of Technology, Masaryk University, Brno, Czech Republic.
Microtubule associated protein 2 (MAP2) interacts with the regulatory protein 14-3-3ζ in a cAMP-dependent protein kinase (PKA) phosphorylation dependent manner. Using selective phosphorylation, calorimetry, nuclear magnetic resonance, chemical crosslinking, and X-ray crystallography, we characterized interactions of 14-3-3ζ with various binding regions of MAP2c. Although PKA phosphorylation increases the affinity of MAP2c for 14-3-3ζ in the proline rich region and C-terminal domain, unphosphorylated MAP2c also binds the dimeric 14-3-3ζ via its microtubule binding domain and variable central domain.
View Article and Find Full Text PDFAcad Pathol
January 2025
Department of Laboratory Medicine and Pathology, University of Washington, Seattle, WA, USA.
Resident training in autopsy provides a foundation of knowledge and skills for forensic pathologists and anatomic pathologists, but obstacles are present in ensuring quality training. A survey of US autopsy service directors at sites with pathology residency programs was used to identify common challenges in resident autopsy training. Respondents (n = 29) largely believed that negative attitudes from residents, faculty, training programs, and/or the medical system at large (34%) and time limitations (34%) were the most significant challenges for residency autopsy training.
View Article and Find Full Text PDFChem Sci
January 2025
University of Missouri - Columbia, Department of Chemistry USA
Critical Assessment of Computational Hit-Finding Experiments (CACHE) Challenges emerged as real-life stress tests for computational hit-finding strategies. In CACHE Challenge #1, 23 participants contributed their original workflows to identify small-molecule ligands for the WD40 repeat (WDR) of LRRK2, a promising Parkinson's target. We applied the FRASE-based hit-finding robot (FRASE-bot), a platform for interaction-based screening allowing a drastic reduction of the explorable chemical space and a concurrent detection of putative ligand-binding sites.
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