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Fractional protein dynamics seen by nuclear magnetic resonance spectroscopy: Relating molecular dynamics simulation and experiment
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10.1063/1.3486195
/content/aip/journal/jcp/133/14/10.1063/1.3486195
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/14/10.1063/1.3486195
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Internal correlation functions for selected residues (Val 2, Gly 26, Asn 74, Ala122) computed from MD simulation (dots) together with the fits of model (22) (solid line) and the fit of the corresponding MF representation (23) (short dashes). Both fits are performed for time lags from 1 to 1000 ps. Within each panel the top-right inset shows a zoom on the first few picoseconds of the TCF and the bottom-left inset shows the distribution of relaxation rates according to Eq. (9).

Image of FIG. 2.
FIG. 2.

The simulated internal correlation functions selected in Fig. 1 (dots) together with the fits of model (6) for (solid line). The upper right inset in each panel shows here a zoom onto the first few picoseconds of the respective TCF (dots) together the fit of model (6) (solid lines) and the bottom-left inset the corresponding distributions of relaxation rates according to Eq. (9).

Image of FIG. 3.
FIG. 3.

The fit parameters , , and corresponding to models (6) (filled circles) and (22) (open circles), together with the fit parameters and corresponding to the MF approach (gray line). The parameters are shown as a function of the residue number, . The fits of model (6) have been performed for and those of model (22) and the MF expression (23) for . In the bottom panel we show for comparison the values for obtained from MD simulation (short dashed line). The light gray and dark gray stripes indicate -helices and -sheets, respectively.

Image of FIG. 4.
FIG. 4.

As Fig. 3, but with taken from MD simulation.

Image of FIG. 5.
FIG. 5.

Estimation of , , and from MD simulation using the parameters obtained from the fits based on the fOU models (6) and (22) and on the MF approach (23). Here are considered as fit parameters.

Image of FIG. 6.
FIG. 6.

As for Fig. 5, but with taken from MD simulation.

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/content/aip/journal/jcp/133/14/10.1063/1.3486195
2010-10-11
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Fractional protein dynamics seen by nuclear magnetic resonance spectroscopy: Relating molecular dynamics simulation and experiment
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/14/10.1063/1.3486195
10.1063/1.3486195
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