ArticleThe Journal of chemical physics2020
Modeling of motional EPR spectra using hindered Brownian rotational diffusion and the stochastic Liouville equation.
Article in The Journal of chemical physics, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- CW ESR spectroscopy and protein spin labeling in membrane biology.Physical biology · 2025Review
- From electron spin to relaxivity: a multidisciplinary perspective on first-row transition metal-based MRI probes.Chemical science · 2025Review
- Field-domain rapid-scan EPR at 240GHz for studies of protein functional dynamics at room temperature.Journal of magnetic resonance (San Diego, Calif. : 1997) · 2024Article
- Hyperfine Decoupling of ESR Spectra Using Wavelet Transform.Magnetochemistry (Basel, Switzerland) · 2022Article
- High-Pressure ESR Spectroscopy: On the Rotational Motion of Spin Probes in Pressurized Ionic Liquids.The journal of physical chemistry. B · 2022Article
- A Dual Fluorescence-Spin Label Probe for Visualization and Quantification of Target Molecules in Tissue by Multiplexed FLIM-EPR Spectroscopy.Angewandte Chemie (International ed. in English) · 2021Article
- NMR Spin Relaxation Theory of Biomolecules Undergoing Highly Asymmetric Exchange with Large Interaction Partners.Journal of chemical theory and computation · 2021Article
- Microsecond dynamics in proteins by two-dimensional ESR. II. Addressing computational challenges.The Journal of chemical physics · 2021Article
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2 authors.
Funding
Abstract
Electron paramagnetic resonance (EPR) spectra of molecular spin centers undergoing reorientational motion are commonly simulated using the stochastic Liouville equation (SLE) with a rigid-body hindered Brownian diffusion model. Current SLE theory applies to specific spin systems such as nitroxides and to high-symmetry orientational potentials. In this work, we extend the SLE theory to arbitrary spin systems with any number of spins and any type of spin Hamiltonian interaction term, as well as to arbitrarily complex orientational potentials. We also examine the limited accuracy of the frequency-to-field conversion used to obtain field-swept EPR spectra and present a more accurate approach. The extensions allow for the simulation of EPR spectra of all types of spin labels (nitroxides, copper
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