Folding Trp-cage to NMR resolution native structure using a coarse-grained protein mo
 

Folding Trp-cage to NMR resolution native structure using a coarse-grained protein model.

Related Articles Folding Trp-cage to NMR resolution native structure using a coarse-grained protein model.

Biophys J. 2005 Jan;88(1):147-55

Authors: Ding F, Buldyrev SV, Dokholyan NV


We develop a coarse-grained protein model with a simplified amino acid interaction potential. Using this model, we perform discrete molecular dynamics folding simulations of a small 20-residue protein--Trp-cage--from a fully extended conformation. We demonstrate the ability of the Trp-cage model to consistently reach conformations within 2-angstroms backbone root-mean-square distance from the corresponding NMR structures. The minimum root-mean-square distance of Trp-cage conformations in simulations can be