Changes in molecular structure are essential for the function of biomolecules. Characterization of these structural fluctuations can illuminate alternative states and help in correlating structure to function. NMR relaxation dispersion (RD) is currently the only method for detecting these alternative, high-energy states. In this study, we present a versatile H R RD experiment that not only extends the exchange timescales at least three times beyond the rate limits of C/ N R and ten times for CPMG experiments, but also makes use of easily accessible probes, thus allowing a general description of biologically important excited states. This technique can be used to extract chemical shifts for the structural characterization of excited states and to elucidate complex excited states.
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http://dx.doi.org/10.1002/anie.201609102 | DOI Listing |
J Chem Theory Comput
January 2025
Department of Chemistry, Brandeis University, 415 South Street, Waltham, Massachusetts 02453, United States.
The photocatalytic efficiency of materials such as graphene and noble metal nanoclusters depends on their plasmon lifetimes. Plasmon dephasing and decay in these materials is thought to occur on ultrafast time scales, ranging from a few femtoseconds to hundreds of femtoseconds and longer. Here we focus on understanding the dephasing and decay pathways of excited states in small lithium and silver clusters and in plasmonic states of the π-conjugated molecule anthracene, providing insights that are crucial for interpreting optical properties and photophysics.
View Article and Find Full Text PDFChem Commun (Camb)
January 2025
Department of Chemistry, Indian Institute of Science Education and Research Bhopal, Bhopal Bypass Road, Bhauri, Madhya Pradesh, 462066, India.
Extended ligand conjugation enhances luminescent thermometry in [Dy(diketone)(bipyrimidine)] SMMs, as substantiated by crystallographic, photoluminescence, and lifetime decay analyses. This conjugation facilitates rare direct energy transfer from the ligands' singlet state to the metal centers, as evidenced by the nanosecond excited-state lifetime of Dy(III).
View Article and Find Full Text PDFAngew Chem Int Ed Engl
January 2025
Department of Chemistry, University of Warwick, Coventry, CV4 7AL, UK.
Photoactivatable metal complexes offer the prospect of novel drugs with low side effects and new mechanisms of action to combat resistance to current therapy. We highlight recent progress in the design of platinum, ruthenium, iridium, gold and other transition metal complexes, especially for applications as anticancer and anti-infective agents. In particular, understanding excited state chemistry related to identification of the bioactive species (excited state metallomics/pharmacophores) is important.
View Article and Find Full Text PDFAdv Sci (Weinh)
January 2025
McConnell Brain Imaging Centre, Montreal Neurological Institute and Hospital, McGill University, Montreal, QC, H3A 2B4, Canada.
Excitation-inhibition (E/I) imbalance is theorized as a key mechanism in the pathophysiology of epilepsy, with ample research focusing on elucidating its cellular manifestations. However, few studies investigate E/I imbalance at the macroscale, whole-brain level, and its microcircuit-level mechanisms and clinical significance remain incompletely understood. Here, the Hurst exponent, an index of the E/I ratio, is computed from resting-state fMRI time series, and microcircuit parameters are simulated using biophysical models.
View Article and Find Full Text PDFSci Rep
January 2025
Department of Chemistry, School of Advanced Sciences, VIT-AP University, Amaravati, 522237, India.
CQHC, a novel colorimetric fluorescent sensor, developed for the selective sensing of ions and well characterised, including SC-XRD. It demonstrated selective sensing for Co, Zn, Hg and F using absorbance titration at 420 nm, 446 nm and the binding constants estimated follows the order F > Co > Hg > Zn. On light of this, molecular logic gate was built for CQHC's selective multi-ion detection.
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