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Stability of the HAMP domain in molecular dynamics simulations.

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posted on 2013-07-02, 01:55 authored by Ivan Gushchin, Valentin Gordeliy, Sergei Grudinin

(A) Superposition of the conformations observed in the simulations with CHARMM22-CMAP forcefield. The snapshots taken each 20 ns are shown. The domain remains stable during the simulations. (B) Root-mean square deviation of the backbone atom positions relative to the average observed in the simulations with CHARMM22-CMAP forcefield. The mean value is 1.3 Å. The data for ten trajectories are shown consecutively; they are separated by the dashed lines. The circles denote the value at the start of each trajectory.

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