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Modeling the ionization mechanism of amorphous solid particles without an external energy source coupled to mass spectrometry.
Phys Chem Chem Phys
November 2024
Department of Chemistry, University of California, Irvine, CA, 92697-2025, USA.
Ionization desorption of charged analytes from the surface of solid amorphous glutaric acid particles, without the assistance of an external energy source, has been shown to be a promising method that can be coupled to mass spectrometry. We conduct mechanistic studies of the later stages of this ionization process using atomistic molecular dynamics. Our analysis focuses on the hydrogen bonding, diffusion, and ion desorption from nano-aggregates of glutaric acid.
View Article and Find Full Text PDFInhibitory Potential of the Truncated Isoforms on Glutamate Transporter Oligomerization Identified by Computational Analysis of Gene-Centric Isoform Maps.
Pharm Res
November 2024
Laboratory of Molecular Architecture, Media Lab, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, MA, 02139, USA.
Objective: Glutamate transporters play a key role in central nervous system physiology by maintaining excitatory neurotransmitter homeostasis. Biological assemblies of the transporters, consisting of cyclic homotrimers, emerge as a crucial aspect of glutamate transporter modulation. Hence targeting heteromerization promises an effective approach for modulator design.
View Article and Find Full Text PDFHF Trimer: A New Full-Dimensional Potential Energy Surface and Rigorous 12D Quantum Calculations of Vibrational States.
J Phys Chem A
November 2024
Department of Chemistry, New York University, New York, New York 10003, United States.
HF trimer, as the smallest and the lightest cyclic hydrogen-bonded (HB) cluster, has long been a favorite prototype system for spectroscopic and theoretical investigations of the structure, energetics, spectroscopy, and dynamics of hydrogen-bond networks. Recently, rigorous quantum 12D calculations of the coupled intra- and intermolecular vibrations of this fundamental HB trimer ( , , 234109) were performed, employing an older ab initio-based many-body potential energy surface (PES). While the theoretical results were found to be in reasonably good agreement with the available spectroscopic data, it was also evident that it is highly desirable to develop a more accurate 12D PES of HF trimer.
View Article and Find Full Text PDFThe CRISPR-associated adenosine deaminase Cad1 converts ATP to ITP to provide antiviral immunity.
Cell
December 2024
Laboratory of Bacteriology, The Rockefeller University, New York, NY 10065, USA; Howard Hughes Medical Institute, The Rockefeller University, New York, NY 10065, USA. Electronic address:
Article Synopsis
- Type III CRISPR systems protect against genetic threats by producing cyclic oligo-adenylate (cA) that activates effector proteins with CRISPR-associated Rossman fold (CARF) domains.
- Researchers studied an effector called CRISPR-associated adenosine deaminase 1 (Cad1), which converts ATP to ITP when cA binds to its CARF domain.
- Structural analysis showed Cad1 forms a hexameric assembly and, when activated by cA during a viral infection, it causes a growth arrest in the host, preventing viral replication and demonstrating diverse immune mechanisms in prokaryotes.
The Herrmann-Beller catalyst, Pd[(C^P)(μ-OAc)], is readily formed by reaction of the cyclic trimer of 'Pd(OAc)' with P(-tol). In the presence of hydroxide, Pd(C^P)(μ-OAc)] converts to [Pd(C^P)(μ -OH)]. Here, we report how this activated Pd precatalyst species, and related species, serve as a conduit for formation of higher order Pd clusters containing multiple cyclopalladated P(-tol) ligands.
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