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Hydrogen Tunneling and Conformational Motions in Nonadiabatic Proton-Coupled Electron Transfer between Interfacial Tyrosines in Ribonucleotide Reductase.
J Am Chem Soc
January 2025
Department of Chemistry, Yale University, New Haven, Connecticut 06520, United States.
Ribonucleotide reductase (RNR) is essential for DNA synthesis and repair in all living organisms. The mechanism of RNR requires long-range radical transport through a proton-coupled electron transfer (PCET) pathway spanning two different protein subunits. Herein, the direct PCET reaction between the interfacial tyrosine residues, Y356 and Y731, is investigated with a vibronically nonadiabatic theory that treats the transferring proton and all electrons quantum mechanically.
View Article and Find Full Text PDFMixed atomistic-implicit quantum/classical approach to molecular nanoplasmonics.
J Chem Phys
January 2025
Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, Italy.
A multiscale quantum mechanical (QM)/classical approach is presented that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter is described by a combined atomistic-continuum model, where the core is described using the implicit boundary element method (BEM) and the surface retains a fully atomistic picture and is treated employing the frequency-dependent fluctuating charge and fluctuating dipole (ωFQFμ) approach. The integrated QM/ωFQFμ-BEM model is numerically compared with state-of-the-art fully atomistic approaches, and the quality of the continuum/core partition is evaluated.
View Article and Find Full Text PDFSpatiotemporal dynamics and prevention strategies of cervical cancer incidence in Addis Ababa, Ethiopia: an ecological study.
BMJ Open
January 2025
Pharmaceutics and Social Pharmacy, Addis Ababa University College of Health Sciences, Addis Ababa, Ethiopia.
Objective: This study analysed the spatial and temporal patterns of cervical cancer incidence in Addis Ababa from 2012 to 2021.
Design: An ecological study was conducted from 1 September to 30 November 2023 to examine the spatiotemporal trends of cervical cancer incidence.
Setting: The research was conducted in Addis Ababa, the capital city of Ethiopia.
Optical clocks require an ultra-stable laser to probe and precisely measure the frequency of the narrow-linewidth clock transition. We introduce a portable ultraviolet (UV) laser system for use in an aluminum quantum logic clock, demonstrating a fractional frequency instability of approximately mod = 2 × 10. The system is based on an ultra-stable cavity with crystalline AlGaAs/GaAs mirror coatings, with a frequency quadrupling system employing two single-pass second-harmonic generation (SHG) stages.
View Article and Find Full Text PDFAtoms in Rydberg states are an important building block for emerging quantum technologies. While excitation to Rydberg orbitals is typically achieved in more than tens of nanoseconds, the physical limit is in fact much faster, at the ten picoseconds level. Here, we tackle such ultrafast Rydberg excitation of a rubidium atom by designing a dedicated pulsed laser system generating 480 nm pulses of 10 ps duration.
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