Mapping the Protein Fold Universe Using the CamTube Force Field in Molecular Dynamics Simulations
Fig 4
Folding of GB3 using the CamTube force field.
(a) CamTube energy generated from an unbiased 1 μs long molecular dynamics simulation of GB3 as a function of the RMSD from the crystal structure, PDB ID: 2OED. Representative structures sampled in different regions of (energy, rmsd) space are shown as insets. (b) Free energy of Val60 obtained from a metadynamics simulation and the CamTube force field as a function of the RMSD from the crystal structure, PDB ID: 2OED. (c) Distributions of the radius of gyration; the radius of gyration of the native state of GB3 (PDB ID: 2OED) is indicated by the red arrow. (d) Ramachandran plot for the GB3 structures generated by the CamTube force field.