Fig. 4 | Scientific Reports

Fig. 4

From: Computational identification of potential antifungal targets against Claviceps purpurea via MD simulation and MM/GBSA

Fig. 4

(A) The RMSD of the complex CID:51,535,944 calculated in 100 ns simulation. (B) The RMSF of the residues in the presence of complex receptor and CID:51,535,944. (C) The interaction fraction between the receptor and the CID:51,535,944 ligand during MD simulation. (D) 2D profile of major interactions of the receptor’s residues during the MD simulations.

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