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Simulating electron spin resonance spectra of nitroxide spin labels from molecular dynamics and stochastic trajectories
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10.1063/1.2908075
/content/aip/journal/jcp/128/16/10.1063/1.2908075
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/16/10.1063/1.2908075

Figures

Image of FIG. 1.
FIG. 1.

Spectra of isotropic-free diffusion for various diffusion rates in units of (indicated next to each spectrum), simulated by using the trajectory-based approach (dashed lines) and the SLE (continuous lines). The magnetic tensors and are given in Eq. (22); .

Image of FIG. 2.
FIG. 2.

Simulated time-domain (dashed) and frequency-domain (continuous) spectra of anisotropic-free diffusion. The components of the diffusion tensor, , , and , were assigned in the order indicated in the plot. The magnetic tensors are given in Eq. (22); .

Image of FIG. 3.
FIG. 3.

Comparison of time-domain (dashed) and SLE (continuous) spectra for two MOMD models with and (0, 2.0), respectively. The nonzero coefficient is indicated next to the spectrum. . The magnetic tensors are given in Eq. (22); .

Image of FIG. 4.
FIG. 4.

Spectra at five different field strengths simulated from the MD trajectories with additional global tumbling using integration parameters A (continuous) and B (dashed) in Table V. The magnetic tensors are given in Eq. (22).

Image of FIG. 5.
FIG. 5.

Spectra at for rotational tumbling rates of and , simulated by using parameters B. The magnetic tensors are given in Eq. (22).

Tables

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Table I.

Larmor precession frequencies, , and associated periods for various magnetic field strengths.

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Table II.

Time scales, , for the diffusion rates used in the simulation of the spectra in Figs. 1–3.

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Table III.

Parameters used in the simulation of the spectra in Figs. 1–3.

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Table IV.

Estimates for the duration of the time-averaging window for various magnetic field strengths .

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Table V.

Parameters used in the simulation of the spectra in Fig. 4. A lag time of and an additional Lorentzian broadening of were used for all the simulations.

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Table VI.

Matrix elements of and from Ref. 54. The elements with which are not shown may be obtained by using .

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/content/aip/journal/jcp/128/16/10.1063/1.2908075
2008-04-30
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Simulating electron spin resonance spectra of nitroxide spin labels from molecular dynamics and stochastic trajectories
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/16/10.1063/1.2908075
10.1063/1.2908075
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