Probing Nonadiabaticity of Proton-Coupled Electron Transfer in Ribonucleotide Reductase

J Zhong, AV Soudackov… - The Journal of Physical …, 2024 - ACS Publications
The enzyme ribonucleotide reductase, which is essential for DNA synthesis, initiates the
conversion of ribonucleotides to deoxyribonucleotides via radical transfer over a 32 Å …

Kinetics-Optimized Enhanced Sampling Using Mean First Passage Times

T Wei, B Dudas, E Rosta - arXiv preprint arXiv:2406.08964, 2024 - arxiv.org
Molecular dynamics simulations have become essential in many areas of atomistic
modelling from drug discovery to materials science. They provide critical atomic-level …

Five-membered ring systems: with O and S (Se, Te) atoms

RA Aitken - Progress in heterocyclic chemistry, 2023 - Elsevier
This review covers work published in the calendar year 2022. The synthesis and reaction
chemistry of five-membered heterocycles containing two oxygen atoms, two sulfur atoms, or …