Mapping the Protein Fold Universe Using the CamTube Force Field in Molecular Dynamics Simulations
Fig 5
Schematic representation of a segment of a polypeptide chain in the CamTube model.
The tube-like implementation is carried out by self-avoiding spheres, which for clarity of illustration are shown here only for Cα atoms. Bond lengths (apart from the Cα-Cβ bond) and angles are taken from the Amber force field. The length of the CA-Cβ bond of Val, Pro, Thr, Ser and Cys is scaled 1.5 times; Asp, Ile, Leu and Asn 2 times; Phe 2.25 times; Glu, Gln, Met and His 2.5 times; Tyr and Trp 3 times; Lys and Arg 4 times the length of the Cα-Cβ bond in the Amber force field.