| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5405978 | Journal of Magnetic Resonance | 2012 | 7 Pages |
Abstract
⺠Atomic coordinates of radicals are fitted directly to the experimental ESR data. ⺠DFT and large-scale spin dynamics simulation algorithms are used at intermediate stages. ⺠Workarounds are suggested for the vibrational averaging problem and the local minima problem in spectral fitting. ⺠Good performance is demonstrated for tyrosyl radicals in ribonucleotide reductase.
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Authors
G.T.P. Charnock, M. Krzystyniak, Ilya Kuprov,