Biological Applications of Electron Paramagnetic Resonance Viscometry Using a 13C-Labeled Trityl Spin Probe
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Simulation of electron paramagnetic resonance spectra of spin-labeled molecules from replica-exchange molecular dynamics.
We report a general approach for the simulation of the electron paramagnetic resonance (EPR) spectra of spin labels attached to peptides and proteins directly from replica-exchange molecular dynamics (REMD) trajectories. Conventional MD trajectories are generally inadequate for the prediction of EPR line shapes since the label can become trapped in one or more of a set of rotameric states, thus...
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ژورنال
عنوان ژورنال: Molecules
سال: 2021
ISSN: 1420-3049
DOI: 10.3390/molecules26092781