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Direct folding simulation of a long helix in explicit water
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10.1063/1.4807145
/content/aip/journal/apl/102/19/10.1063/1.4807145
http://aip.metastore.ingenta.com/content/aip/journal/apl/102/19/10.1063/1.4807145
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

The last snapshots of implicit water simulations (a) under 03 force field and (b) PHB model.

Image of FIG. 2.
FIG. 2.

Backbone RMSD from the native structure and radius of gyration as a function of simulation time using 03 charge (black) and the PHB (red) model in explicit water. The representative structures and their relative distributions from these two simulations are also plotted (right panels).

Image of FIG. 3.
FIG. 3.

Snapshots of intermediate structures of the peptide at different simulation time under PHB model (compared to the NMR structure). The C-terminal is always on the top.

Image of FIG. 4.
FIG. 4.

Free energy landscapes at 288 K mapped to RMSD from the native structure and radius of gyration obtained from simulations employing (top) 03 charge and (bottom) PHB model. The representative structures are also shown in the figure.

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/content/aip/journal/apl/102/19/10.1063/1.4807145
2013-05-17
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Direct folding simulation of a long helix in explicit water
http://aip.metastore.ingenta.com/content/aip/journal/apl/102/19/10.1063/1.4807145
10.1063/1.4807145
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