Figure 6 | Scientific Reports

Figure 6

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

Figure 6

The structures formed by MSA-MD compared with PolyAla fully helical structure.

(A) The Cα RMSD distribution of the 1000 structures extracted from 10 and 20 ns MSA-MD compared to PolyAla structure. Black represents 10 ns MSA-MD and red represents 20 ns MSA-MD. (B) The Cα RMSD distribution of the final 25 structures after screening. The Cα RMSDs of 25 structures are lower than 2.0 Å with 14 structures lower than 1.0 Å, which is 56% of the total.

Back to article page