Figure 4 | Scientific Reports

Figure 4

From: Multiple Simulated Annealing-Molecular Dynamics (MSA-MD) for Conformational Space Search of Peptide and Miniprotein

Figure 4

The Cα RMSD and the potential energy distribution of the 1000 structures extracted from 1, 5, 10 and 15 ns MSA-MD trajectory.

(A) The Cα RMSD distribution of 1, 5, 10 and 15 ns MSA-MD simulations compared to 1AL1 crystal structure. (B) The potential energy distribution of 1, 5, 10 and 15 ns MSA-MD simulations. (C) The distribution of Cα RMSD value of the final 113 structures after three steps screen. All of the 113 structures have a Cα RMSD <2.2 Å and 62 structures have a Cα RMSD <1.0 Å.

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